Table 1 The 57 dynamically stable metallic states at 1 GPa

From: Assessing the feasibility of near-ambient conditions superconductivity in the Lu-N-H system

ID	H_hull(eV⋅atom⁻¹)	Space group	H_DOS	ϕ	T_c(±60 K)	XRD similarity (%)
1fu_Lu3H8N_216	0.24	\(P\bar{3}m1\)	0.26	0.31	13.94	75.03
1fu_Lu4H7_495	0.17	R3m	0.04	0.42	–	64.48
2fu_Lu4H7_242	0.17	Cmc2₁	0.04	0.40	–	12.78
2fu_Lu4H9_373	0.05	Pba2	0.03	0.39	–	93.61
2fu_Lu4H9_34	0.02	Cm	0.04	0.33	–	98.53
1fu_Lu4H9_213	0.01	Cmmm	0.04	0.34	–	99.07
2fu_Lu4H9_231	0.01	P2₁/m	0.04	0.34	–	99.48
1fu_Lu4H9_190	0.11	R3m	0.05	0.30	–	62.05
2fu_Lu4H9_12	0.15	Cm	0.03	0.32	–	94.71
2fu_Lu4H7_51	0.19	P4/mmm	0.02	0.43	–	68.09
2fu_Lu4H9_233	0.01	Cmmm	0.04	0.30	–	98.97
1fu_Lu4H9_139	0.06	Pmmm	0.03	0.32	–	98.66
1fu_Lu4H9_175	0.01	\(Pm\bar{3}m\)	0.03	0.32	–	99.12
2fu_Lu4H7_391	0.04	Pc	0.03	0.35	–	97.01
2fu_Lu4H7_62	0.08	Fmm2	0.03	0.35	–	98.19
1fu_Lu4H9_182	0.01	Pmmm	0.03	0.31	–	98.91
2fu_Lu4H7_149	0.09	P2₁/m	0.03	0.33	–	98.41
2fu_Lu4H7_66	0.03	Cmcm	0.03	0.34	–	97.52
1fu_Lu4H7_318	0.12	Amm2	0.03	0.34	–	97.97
1fu_Lu4H7_478	0.04	Amm2	0.03	0.34	–	99.15
1fu_Lu4H7_417	0.03	\(P\bar{4}3m\)	0.02	0.35	–	97.87
2fu_Lu4H7_375	0.09	Cmc2₁	0.03	0.33	–	95.62
1fu_Lu4H7_64	0.07	Cm	0.03	0.31	–	97.45
1fu_Lu4H7_288	0.16	Amm2	0.02	0.35	–	65.62
1fu_Lu4H7_467	0.23	\(P\bar{4}m2\)	0.02	0.39	–	59.39
2fu_Lu4H9_401	0.02	P4/mmm	0.04	0.26	–	99.12
2fu_Lu4H7_63	0.17	Cmc2₁	0.03	0.32	–	62.64
1fu_Lu4H7_29	0.16	P1	0.02	0.33	–	68.36
1fu_Lu4H7N_358	0.10	R3m	0.02	0.36	–	68.35
2fu_Lu4H9_225	0.20	P1	0.03	0.26	–	97.85
2fu_Lu4H9_184	0.10	I4mm	0.02	0.28	–	22.18
1fu_Lu4H7_367	0.19	P1	0.03	0.28	–	48.26
1fu_Lu4H7_81	0.17	Cm	0.02	0.31	–	57.65
1fu_Lu4H9_167	0.01	I4/mmm	0.03	0.25	–	98.97
1fu_Lu4H8N_5	0.07	\(R\bar{3}m\)	0.03	0.27	–	51.47
1fu_Lu4H7N_471	0.15	Pmm2	0.03	0.28	–	67.44
1fu_Lu4H7_44	0.19	C2	0.02	0.30	–	58.91
2fu_Lu4H9_111	0.10	Cc	0.03	0.24	–	91.48
1fu_Lu4H7N_166	0.15	P1	0.04	0.26	–	27.14
1fu_Lu4H9N_10	0.21	P3m1	0.04	0.24	–	37.17
1fu_Lu4H9_6	0.16	P1	0.04	0.22	–	64.86
2fu_Lu3H8N_116	0.20	P1	0.03	0.24	–	49.77
1fu_Lu4H9N_136	0.04	P3m1	0.31	0.11	–	13.12
1fu_Lu4H11N_251	0.19	Cm	0.05	0.19	–	66.42
1fu_Lu4H7_378	0.14	Cmm2	0.02	0.27	–	79.79
1fu_Lu4H7N_11	0.11	Cm	0.03	0.24	–	91.97
1fu_Lu4H7_379	0.20	Pm	0.02	0.22	–	88.22
1fu_Lu4H8N_105	0.07	Pm	0.03	0.21	–	74.46
1fu_Lu4H7N_377	0.15	Cm	0.03	0.20	–	21.50
1fu_Lu4H7N_491	0.14	P1	0.03	0.21	–	84.14
1fu_Lu4H9_129	0.15	Imm2	0.03	0.17	–	14.80
1fu_Lu4H7N_172	0.17	P1	0.03	0.21	–	83.10
2fu_Lu4H9_67	0.14	P4₂/nmc	0.02	0.20	–	40.45
1fu_Lu4H7N_488	0.17	Cm	0.02	0.22	–	67.76
1fu_Lu4H7N_372	0.15	P4mm	0.03	0.19	–	52.78
2fu_Lu4H9_420	0.04	Cmcm	0.03	0.15	–	93.12
1fu_Lu4H7N_494	0.15	Cm	0.02	0.16	–	63.68
1fu_Lu4H7N_67	0.02	\(R\bar{3}m\)	0.03	0.06	–	53.46

The superconducting transition temperatures (T_c) are estimated by using the networking value model in ref. ⁴⁵. If the predicted T_c is not greater than zero, the result is displayed as ‘–’. Only structures below 0.24 eV⋅atom⁻¹ above the convex hull are considered. H_hull represents the enthalpy distance above convex hull. ID refers to the unique identifier of a structure entry in our database. H_DOS is the hydrogen fraction of the total density of states at the Fermi level, ϕ refers to the networking value. XRD similarity refers to the degree of similarity in the simulated X-ray diffraction (XRD) patterns between the structure being analyzed and the reference structure (i.e. \(Fm\bar{3}m\) LuH₂).

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Table 1 The 57 dynamically stable metallic states at 1 GPa

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