Table 3 Surviving 133 alloys with the 6M martensitic structure after the materials screening
This study | Data from MPD29 | Difference | ||||
|---|---|---|---|---|---|---|
Alloy | Magnetic moment (µB/atom)a | ΔE m − p (eV/atom) | E f m (eV/atom) | Reported convex hullb | E f m − E f conv(MPD) (eV/atom) | |
XY | MgIn | −0.005 | −0.062 | MgIn (P4/mmm) | −0.008 | |
ZrCd | −0.007 | −0.081 | Zr + ZrCd3 | −0.009 | ||
PdAg | −0.029 | −0.032 | Pd + PdAg3 | 0.004 | ||
AgAu | −0.033 | −0.052 | Ag + AgAu3 | −0.031 | ||
AlCu | −0.040 | −0.183 | AlCu (P2/m) | 0.030 | ||
AlAg | −0.074 | −0.031 | Al + AlAg3 | 0.022 | ||
TiAl | −0.100 | −0.354 | TiAl (P4/mmm) | 0.049 | ||
InHf | −0.112 | −0.049 | In5Hf2 + Hf | 0.058 | ||
NiRe | −0.356 | −0.024 | Ni + NiRe3 | 0.050 | ||
X 3 Y | Li3Cd | −0.001 | −0.185 | Li3Cd (I4/mmm) | −0.007 | |
Co3Ga | 1.02 (P) 1.00 (M) | −0.002 | −0.102 | Co + CoGa | 0.037 | |
Li3Hg | −0.002 | −0.287 | Li3Hg (Fm-3m) | −0.009 | ||
Li3Zn | −0.003 | −0.108 | Li + LiZn | −0.002 | ||
Li3Ag | −0.003 | −0.161 | Li3Ag (I4/mmm) | −0.001 | ||
Na3In | −0.003 | −0.060 | Na + Na2In | 0.030 | ||
Na3Tl | −0.003 | −0.089 | Na3Tl (Pm-3m) | −0.006 | ||
Li3Rh | −0.004 | −0.042 | Li + LiRh | 0.056 | ||
Li3Au | −0.004 | −0.412 | Li3Au (Fm-3m) | −0.006 | ||
Li3Cu | −0.004 | −0.003 | Li + LiCu3 | 0.008 | ||
Na3Cd | −0.005 | −0.059 | Na3Cd (P63/mmc) | −0.012 | ||
Cu3Li | −0.016 | −0.040 | Cu3Li (I4/mmm) | −0.009 | ||
Pd3Hg | −0.018 | −0.110 | Pd3Hg (Pm-3m) | 0.015 | ||
Au3Pd | −0.018 | −0.071 | Au3Pd (Pm-3m) | 0.009 | ||
Pd3Zn | −0.019 | −0.315 | Pd3Zn (I4/mmm) | 0.006 | ||
Ag3Na | −0.020 | −0.012 | Ag + Ag2Na | 0.062 | ||
Ag3Li | −0.020 | −0.147 | Ag3Li (I4/mmm) | −0.009 | ||
Pd3Pb | −0.021 | −0.249 | Pd3Pb (Pm-3m) | 0.060 | ||
Pd3Bi | −0.022 | −0.247 | Pd3Bi (Pcmm) | 0.022 | ||
Cu3Al | −0.022 | −0.192 | Cu3Al (Pmnm) | −0.002 | ||
Cu3Ga | −0.022 | −0.113 | Cu3Ga (P63/mmc) | −0.014 | ||
Pd3Au | −0.023 | −0.025 | Pd3Au (Pm-3m) | 0.043 | ||
Cu3Be | −0.025 | −0.012 | Cu + CuBe2 | 0.042 | ||
Au3Ag | −0.025 | −0.037 | Au3Ag (P63/mmc) | −0.005 | ||
Ag3Mg | −0.025 | −0.169 | Ag3Mg (P63/mmc) | −0.003 | ||
Ag3Cd | −0.025 | −0.051 | Ag3Cd (P63/mmc) | −0.002 | ||
Cu3Zn | −0.025 | −0.072 | Cu + Cu5Zn8 | −0.031 | ||
Ag3Pd | −0.026 | −0.048 | Ag3Pd (I4/mmm) | 0.006 | ||
Pd3Cd | −0.027 | −0.249 | Pd3Cd (I4/mmm) | 0.011 | ||
Ag3Zn | −0.027 | −0.028 | Ag3Zn (Pm-3m) | 0.001 | ||
Cu3Mg | −0.028 | −0.076 | Cu + Cu2Mg | 0.032 | ||
Pd3Mg | −0.028 | −0.469 | Pd3Mg (I4/mmm) | 0.028 | ||
Ag3Au | −0.029 | −0.040 | Ag + AgAu3 | −0.029 | ||
Au3Sn | −0.029 | −0.072 | Au + AuSn | 0.019 | ||
Cu3Pd | −0.029 | −0.093 | Cu3Pd (Pm-3m) | 0.016 | ||
Cu3Pt | −0.030 | −0.121 | Cu3Pt (Pm-3m) | 0.017 | ||
Au3Cd | −0.030 | −0.130 | Au3Cd (P63/mmc) | −0.002 | ||
Au3Cu | −0.031 | −0.018 | Au + AuCu | 0.005 | ||
Ni3Be | 0.18 (P) 0.24 (M) | −0.032 | −0.155 | Ni + NiBe | 0.078 | |
Ni3Zn | 0.22 (P) 0.26 (M) | −0.032 | −0.109 | Ni + NiZn | 0.016 | |
Au3Zn | −0.033 | −0.126 | Au3Zn (I41/acd) | 0.021 | ||
Cu3Au | −0.034 | −0.040 | Cu3Au (Pm-3m) | −0.005 | ||
Sn3Mg | −0.037 | −0.013 | Sn + SnMg2 | 0.059 | ||
Mg3In | −0.037 | −0.061 | Mg3In (Pm-3m) | 0.034 | ||
Au3Mn | 1.05 (P) 1.05 (M) | −0.044 | −0.084 | Au4Mn + Au2Mn | 0.006 | |
Pd3Cu | −0.045 | −0.045 | Pd + PdCu3 | −0.008 | ||
Ag3Sc | −0.046 | −0.227 | Ag4Sc + AgSc | −0.016 | ||
Pb3Na | −0.047 | −0.093 | Pb3Na (Pm-3m) | 0.021 | ||
Cu3Sc | −0.047 | −0.211 | Cu3Sc (I4/mmm) | −0.043 | ||
Pd3Li | −0.051 | −0.230 | Pd3Li (Pm-3m) | 0.036 | ||
Ag3Hf | −0.054 | −0.007 | Ag + AgHf | 0.053 | ||
Al3Li | −0.059 | −0.052 | Al + AlLi | 0.038 | ||
Pt3Cd | −0.064 | −0.114 | Pt3Cd (Pm-3m) | 0.064 | ||
Pt3Zn | −0.065 | −0.243 | Pt3Zn (Pm-3m) | 0.072 | ||
Pt3Cu | −0.079 | −0.047 | Pt7Cu + PtCu | 0.060 | ||
Ti3In | 0.53 (P) 0.00 (M) | −0.086 | −0.104 | Ti3In (P63/mmc) | 0.029 | |
Ti3Sn | 0.36 (P) 0.00 (M) | −0.089 | −0.273 | Ti3Sn (P63/mmc) | 0.022 | |
Ni3Pt | 0.48 (P) 0.64 (M) | −0.092 | −0.047 | Ni3Pt (Pm-3m) | 0.025 | |
Ti3Al | 0.52 (P) 0.00 (M) | −0.098 | −0.252 | Ti3Al (P63/mmc) | 0.026 | |
Ti3Pb | 0.35 (P) 0.00 (M) | −0.102 | −0.033 | Ti3Pb (P63/mmc) | 0.029 | |
Tc3Be | −0.103 | −0.016 | Tc + TcBe3 | 0.077 | ||
Ti3Hg | 0.56 (P) 0.00 (M) | −0.106 | −0.016 | Ti3Hg (Pm-3n) | 0.084 | |
Ti3Zn | 0.58 (P) 0.00 (M) | −0.106 | −0.088 | Ti + Ti2Zn | 0.025 | |
Ti3Ga | 0.48 (P) 0.00 (M) | −0.112 | −0.299 | Ti3Ga (P63/mmc) | 0.021 | |
Zr3Al | −0.130 | −0.253 | Zr3Al (Pm-3m) | 0.046 | ||
Ni3Re | −0.139 | −0.004 | Ni + NiRe3 | 0.033 | ||
La3Sn | −0.151 | −0.434 | La3Sn (Pm-3m) | 0.060 | ||
Hf3Al | −0.182 | −0.207 | Hf + Hf3Al2 | 0.001 | ||
Al3Co | −0.185 | −0.271 | Al9Co2 + Al5Co2 | 0.143 | ||
Y3Bi | −0.199 | −0.351 | Y + Y5Bi3 | 0.128 | ||
Sc3Bi | 0.35 (P) 0.00 (M) | −0.214 | −0.352 | Sc + Sc5Bi3 | 0.044 | |
Zn2 YZ | Zn2LiAg | −0.006 | −0.185 | Zn3Li + ZnLiAg2 | −0.011 | |
Zn2CuPt | −0.017 | −0.355 | Zn8Cu5 + Zn12Pt7 + Cu | −0.012 | ||
Zn2NiAu | −0.020 | −0.203 | ZnNi + ZnAu | 0.023 | ||
Zn2MnPt | 0.92 (P) 0.92 (M) | −0.034 | −0.340 | Zn3Pt + Zn12Pt7 + Mn | 0.003 | |
Zn2FePt | 0.63 (P) 0.69 (M) | −0.037 | −0.212 | Zn3Pt + Zn12Pt7 + Fe | 0.167 | |
Zn2MgPt | −0.040 | −0.492 | Zn2Mg + Zn3Pt + Mg2Pt | −0.034 | ||
Zn2MgPd | −0.049 | −0.417 | Zn2Mg + Zn3Pd + MgPd | −0.020 | ||
Zn2ScRh | −0.086 | −0.569 | Zn11Rh2 + Zn17Sc3 + ScRh | −0.002 | ||
Zn2AlPt | −0.208 | −0.468 | Zn + Zn3Pt + Al3Pt2 | 0.076 | ||
Cu2 YZ | Cu2LiZn | −0.009 | −0.120 | Cu + LiZn | −0.014 | |
Cu2PdHg | −0.014 | −0.019 | Cu3Pd + PdHg + Hg | 0.083 | ||
Cu2NiPd | 0.14 (P) 0.14 (M) | −0.023 | −0.009 | Cu3Pd + Ni + Pd | 0.064 | |
Cu2MgAg | −0.026 | −0.069 | Cu + MgAg3 + Cu2Mg | 0.059 | ||
Cu2ZnAg | −0.030 | −0.008 | Cu + Ag + Cu5Zn8 | 0.033 | ||
Cu2MgAu | −0.032 | −0.242 | Cu + MgAu | 0.063 | ||
Cu2NiZn | −0.037 | −0.093 | Cu + NiZn | 0.032 | ||
Cu2NiPt | 0.15 (P) 0.12(M) | −0.038 | −0.055 | Cu3Pt + Ni3Pt | 0.061 | |
Cu2MnAu | 0.99 (P) 0.99 (M) | −0.040 | −0.017 | Cu + Mn + MnAu2 | 0.023 | |
Cu2ScAu | −0.043 | −0.403 | Cu + ScAu | −0.003 | ||
Cu2PdIn | −0.043 | −0.200 | Cu + Pd2In3 + Pd5In3 | 0.055 | ||
Cu2ZnIr | −0.045 | −0.009 | Cu + Ir + CuZn2Ir | 0.065 | ||
Cu2ZnRh | −0.049 | −0.124 | Cu + ZnRh | 0.069 | ||
Cu2MnPd | 1.01 (P) 1.05 (M) | −0.051 | −0.085 | Cu + Mn + CuMnPd2 | 0.027 | |
Cu2ZnPd | −0.052 | −0.223 | Cu + ZnPd | 0.062 | ||
Cu2ZnPt | −0.054 | −0.252 | Cu + ZnPt | 0.032 | ||
Cu2NbPd | −0.056 | −0.089 | Cu + Nb + NbPd3 | 0.053 | ||
Cu2AlGa | −0.062 | −0.109 | CuGa2 + Cu9Al4 + CuAl | 0.056 | ||
Cu2AlNi | −0.063 | −0.283 | Cu + AlNi | 0.046 | ||
Cu2MnPt | 1.02 (P) 1.02 (M) | −0.064 | −0.163 | Cu + MnPt | 0.014 | |
Cu2NiGa | −0.065 | −0.183 | Cu + Ni2Ga3 + Ni13Ga9 | 0.017 | ||
Cu2VPd | −0.072 | −0.007 | Cu3Pd + V3Pd | 0.111 | ||
Cu2ZrPd | −0.098 | −0.380 | Cu5Zr + ZrPd + ZrPd3 | −0.015 | ||
Cu2ScPt | −0.101 | −0.593 | Cu + ScPt | 0.017 | ||
Cu2TiPd | −0.103 | −0.295 | Cu + Cu3Ti + Ti2Pd3 | −0.012 | ||
Cu2VPt | −0.114 | −0.165 | Cu + VPt | 0.114 | ||
Cu2NiNb | −0.116 | −0.035 | Cu + Nb + Ni3Nb | 0.061 | ||
Cu2ScIr | −0.116 | −0.421 | Cu + ScIr | 0.105 | ||
Cu2PdHf | −0.119 | −0.403 | Cu + Pd3Hf + Cu8Hf3 | −0.006 | ||
Cu2NiTa | −0.133 | −0.063 | Cu + NiTa2 | 0.081 | ||
Cu2ZrRu | −0.205 | −0.222 | Cu + CuZr | 0.108 | ||
Ti2 YZ | Ti2AlCd | −0.051 | −0.119 | Ti3Al + Cd + TiAl | 0.121 | |
Ti2RuHg | −0.060 | −0.172 | Ti3Hg + Hg + TiRu | 0.247 | ||
Ti2GaIn | −0.076 | −0.185 | Ti2Ga + In | 0.114 | ||
Ti2ZnSn | −0.087 | −0.206 | Ti5Sn3 + TiZn3 | 0.087 | ||
Ti2AlIn | −0.088 | −0.176 | Ti3In + TiAl + In | 0.069 | ||
Ti2AlGa | −0.093 | −0.359 | TiGa + TiAl | 0.076 | ||
Ti2AlTl | −0.101 | −0.035 | Ti3Al + Tl + TiAl | 0.205 | ||
Ti2MgSn | −0.116 | −0.138 | Ti2Sn + Mg | 0.113 | ||
Ti2LiSb | −0.120 | −0.244 | Ti3Sb + Li3Sb | 0.219 | ||
Ti2PbAl | −0.130 | −0.016 | TiAl + Ti3Al + Pb | 0.224 | ||
Ti2AlSn | −0.158 | −0.258 | Ti6Sn5 + TiAl + TiAl2 | 0.129 | ||
Ti2MgSb | −0.180 | −0.178 | Ti3Sb + Ti5Sb3 + Mg | 0.163 | ||
Ti2LiBi | −0.194 | −0.060 | Ti + Ti2Bi + Li3Bi | 0.182 | ||
