Online-only Table 2 New high quality ferroelectric candidates and their space groups, polarizations and band gaps.
From: An automatically curated first-principles database of ferroelectrics
Formula | Polar Space Group | Nonpolar Space Group | Polarization (ÎĽ C/cm^2) | Band Gap (eV) | Search ID | Subcategory |
|---|---|---|---|---|---|---|
Ag10Br3Te4 | 36 | 63 | 3.9 | 0.9 | 1 | Â |
Ag2O4W | 34 | 58 | 1 | 1.8 | 4 | Â |
Ag2S | 4 | 11 | 21.1 | 0.4 | 5 | Â |
| Â | Â | 64 | 17.6 | 0.4 | 7 | Â |
| Â | 36 | 63 | 0.4 | 1.4 | 9 | Â |
AgAl11O17 | 40 | 63 | 2.4 | 3.1 | 15 | Â |
AgC2O2 | 5 | 15 | 0 | 1 | 17 | Â |
AlCH2NaO5 | 46 | 74 | 0.8 | 5 | 25 | Â |
AlCl4Hg2Sb | 33 | 60 | 0.5 | 0.9 | 26 | Â |
AlH3O3 | 1 | 2 | 0.1 | 5 | 32 | Hydroxyl |
| Â | 7 | 61 | 8.1 | 5 | 33 | Â |
AlN | 186 | 194 | 133 | 4.1 | 38 | Â |
AuCl4K | 7 | 14 | 0.3 | 1.4 | 43 | Â |
B13C2Li | 44 | 74 | 0.8 | 2.6 | 45 | Â |
B2O6Zn3 | 9 | 15 | 0.1 | 2.7 | 47 | Â |
Ba2F7Y | 4 | 14 | 0.7 | 6.5 | 57 | Â |
BaC2CaO6 | 4 | 11 | 0 | 4.8 | 59 | Â |
BaCO3 | 4 | 11 | 1 | 4.5 | 60 | Carbon-oxygen compound |
BaCl5La | 4 | 62 | 26.1 | 4 | 61 | Â |
BiCuO8W2 | 1 | 2 | 0.8 | 1.3 | 86 | Â |
BiO3Y | 185 | 194 | 9.7 | 2.1 | 96 | Hexagonal manganite-like |
Br3CsGe | 8 | 221 | 19.3 | 1.7 | 97 | Â |
C2HO2 | 6 | 11 | 3.4 | 2.8 | 106 | Carbon-oxygen compound |
C2HgN2S2 | 5 | 12 | 0.9 | 2.1 | 107 | Â |
C6Cu2H10N4S3 | 4 | 14 | 0 | 2.8 | 109 | Â |
CCs4O4 | 146 | 215 | 1.7 | 1.6 | 110 | Carbon-oxygen compound |
CH4N2S | 26 | 62 | 4.8 | 3.3 | 111 | Â |
CHO2Tl | 33 | 52 | 0.8 | 3.5 | 112 | Carbon-oxygen compound |
CK4O4 | 5 | 121 | 16.7 | 2 | 113 | Carbon-oxygen compound |
| Â | Â | Â | 16.6 | 2 | 114 | Â |
| Â | 8 | 121 | 10.2 | 2.2 | 115 | Â |
| Â | 146 | 215 | 2.6 | 2.3 | 116 | Â |
| Â | 160 | 215 | 14.6 | 1.9 | 117 | Â |
CLi4O4 | 5 | 121 | 49 | 5 | 118 | Carbon-oxygen compound |
| Â | Â | Â | 49 | 5 | 119 | Â |
| Â | Â | Â | 0.1 | 4.8 | 120 | Â |
| Â | 160 | 215 | 16.6 | 4.2 | 121 | Â |
CN2Pb | 33 | 62 | 10.5 | 1.9 | 122 | Â |
CNa4O4 | 5 | 121 | 39.2 | 2.2 | 123 | Carbon-oxygen compound |
| Â | Â | Â | 39.2 | 2.2 | 124 | Â |
| Â | 8 | 215 | 12.6 | 1.7 | 125 | Â |
| Â | 146 | 215 | 3.6 | 1.9 | 126 | Â |
| Â | Â | Â | 56.2 | 2.2 | 127 | Â |
CO4Rb4 | 5 | 23 | 14.6 | 1.4 | 128 | Carbon-oxygen compound |
| Â | Â | 121 | 14.6 | 1.4 | 129 | Â |
| Â | Â | Â | 14.6 | 1.4 | 130 | Â |
| Â | 146 | 215 | 0.6 | 1.7 | 131 | Â |
| Â | 160 | 215 | 42.8 | 0.4 | 132 | Â |
Ca5ClO12P3 | 173 | 176 | 2.1 | 5.4 | 138 | Â |
CaF2 | 26 | 123 | 16.5 | 6.3 | 139 | Fluoride |
Cd2ClP3 | 9 | 15 | 0.8 | 1.3 | 144 | Â |
CdCl2 | 5 | 12 | 48.4 | 3.1 | 145 | Â |
Cl4GaHg2Sb | 33 | 60 | 0.5 | 0.8 | 162 | Â |
ClH3O5 | 33 | 62 | 5.2 | 5.4 | 172 | Â |
ClH4NO4 | 33 | 62 | 2.2 | 5.3 | 173 | Â |
ClIn | 36 | 63 | 3.8 | 1.4 | 174 | Â |
CrO3 | 33 | 62 | 0.4 | 1.6 | 188 | Â |
CrO9P3†| 9 | 15 | 0.3 | 3.2 | 191 |  |
Cs2HgI4 | 4 | 11 | 0.3 | 2.1 | 192 | Â |
Cs2N2Tb6Te7 | 8 | 12 | 0.2 | 0.8 | 193 | Â |
Cs2O3Pb | 36 | 63 | 7.2 | 1.4 | 194 | Â |
CuI | 7 | 216 | 0 | 1.2 | 204 | Â |
Er2F7K | 33 | 62 | 1.5 | 6.9 | 210 | Fluoride |
F2HRb | 46 | 140 | 1.6 | 6.7 | 212 | Fluoride |
F2Pb | 41 | 225 | 5 | 4.4 | 213 | Fluoride |
F3Nd | 185 | 193 | 17.6 | 7.7 | 214 | Fluoride |
F3PbRb | 9 | 221 | 4 | 3.8 | 215 | Perovskite |
F5V | 9 | 15 | 1 | 2.8 | 223 | Fluoride |
| Â | Â | Â | 29.7 | 3.3 | 224 | Â |
F6LiV | 33 | 225 | 1.3 | 3.2 | 225 | Fluoride |
FTl | 39 | 225 | 6.4 | 3.1 | 229 | Fluoride |
GaLuO3 | 185 | 194 | 8 | 2.9 | 249 | Hexagonal manganite-like |
GaN5O14 | 5 | 82 | 0 | 1.3 | 252 | Â |
GaO3Sc | 185 | 194 | 10 | 3.2 | 253 | Hexagonal manganite-like |
H2Mg | 29 | 60 | 30.9 | 2.4 | 258 | Â |
H2MoO4 | 1 | 2 | 0.2 | 3.2 | 260 | Â |
| Â | Â | Â | 39.2 | 2.5 | 261 | Â |
| Â | Â | Â | 16.3 | 2.1 | 262 | Â |
H2O10U3 | 1 | 2 | 23 | 1.8 | 266 | Â |
| Â | Â | Â | 23 | 1.8 | 267 | Â |
H2O2Sr | 26 | 62 | 1.2 | 4 | 268 | Hydroxyl |
| Â | Â | Â | 1.2 | 4 | 269 | Â |
H2O4S | 5 | 15 | 20.4 | 6.1 | 272 | Hydroxyl |
| Â | 9 | 15 | 51 | 5.8 | 273 | Â |
H2O4Sn3 | 9 | 114 | 1.6 | 2.5 | 275 | Hydroxyl |
H2O4U | 36 | 64 | 2.9 | 1.9 | 277 | Hydroxyl |
| Â | Â | Â | 2.9 | 1.9 | 278 | Â |
H3LaO3 | 173 | 176 | 17.9 | 4 | 279 | Hydroxyl |
H3O3Pr | 6 | 11 | 0.1 | 3.8 | 280 | Hydroxyl |
| Â | Â | 176 | 0.1 | 3.8 | 281 | Â |
H3O3Y | 173 | 176 | 7.7 | 3.9 | 282 | Hydroxyl |
H3O4P | 7 | 14 | 4.1 | 5.7 | 283 | Â |
| Â | Â | Â | 4.1 | 5.7 | 284 | Â |
H4O5S | 7 | 14 | 1 | 5.7 | 286 | Â |
H5IO6 | 7 | 14 | 0.3 | 2.3 | 289 | Â |
HInO2 | 31 | 58 | 13.2 | 1.8 | 293 | Hydroxyl |
HK2NO6S2 | 9 | 15 | 3.2 | 5.3 | 294 | Â |
HNaO | 4 | 11 | 10.7 | 3 | 295 | Hydroxyl |
| Â | Â | 63 | 10.7 | 3 | 296 | Â |
HORb | 4 | 11 | 10.5 | 3.4 | 300 | Hydroxyl |
ILi6PS5 | 9 | 216 | 2.6 | 2.3 | 304 | Â |
K2O7Zn6 | 102 | 136 | 2.5 | 0.8 | 310 | Â |
K3S4Sb | 36 | 217 | 1 | 2.2 | 311 | Â |
KLaS4Si | 4 | 11 | 7.4 | 2.8 | 312 | Â |
LiO12P3Zr2 | 5 | 167 | 8 | 4.2 | 341 | Â |
LiO4PV†| 33 | 60 | 0.1 | 2.7 | 342 |  |
MgN2O6 | 29 | 205 | 0.7 | 3.5 | 345 | Â |
MoO3 | 7 | 62 | 4.7 | 1.9 | 353 | Â |
N2O6Zn | 29 | 205 | 1.1 | 3.3 | 356 | Â |
N3Na | 5 | 12 | 51.8 | 4.1 | 357 | Â |
NbO5P | 33 | 62 | 4 | 2.3 | 366 | Â |
O23Rb6Si10 | 38 | 189 | 0.1 | 4.3 | 370 | Â |
| Â | Â | Â | 0.5 | 4.2 | 371 | Â |
O2Si | 4 | 20 | 0 | 5.4 | 373 | Â |
| Â | Â | 182 | 0 | 5.4 | 374 | Â |
| Â | Â | Â | 0.4 | 5.6 | 375 | Â |
| Â | 8 | 12 | 0 | 5.5 | 378 | Â |
| Â | 9 | 194 | 0.1 | 5.5 | 379 | Â |
| Â | 36 | 63 | 0.2 | 5.7 | 383 | Â |
| Â | Â | Â | 0 | 5.6 | 384 | Â |
| Â | Â | 64 | 0.2 | 5.4 | 385 | Â |
| Â | 44 | 119 | 0 | 5.7 | 386 | Â |
O3SbY | 185 | 194 | 7.5 | 1.5 | 391 | Hexagonal manganite-like |
O3ScY | 185 | 194 | 6.6 | 3.1 | 392 | Hexagonal manganite-like |
O3Te | 185 | 194 | 0 | 0.5 | 394 | Â |
OPb | 29 | 57 | 54.3 | 2.2 | 409 | Â |