NovoMag Database

Material:

Cr₈Co₃NiS₁₆

ID:

MMD-3552

Explore database:

Compounds with the same formula: Cr₈Co₃NiS₁₆ (1 entry found)

Compounds with the same elements: Cr-Co-Ni-S (2 entries found)

Space group:

Crystal system	tetragonal
Space group number	115
Hermann-Mauguin	P-4m2
Hall	P -4 -2
Point group	-42m

Structure data:

Normalized formula	Cr₈Co₃NiS₁₆
The number of formula units per unit cell	1
The total number of atoms per unit cell	28
The number of inequivalent sites per unit cell	9
Structure search	MP

Lattice parameters:

a (Å)	6.8989
b (Å)	6.8989
c (Å)	9.7443
α (deg.)	90.000
β (deg.)	90.000
γ (deg.)	90.000
Volume (Å³)	463.784
Density (g/cm³)	4.169

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-587.8 meV/atom
Formation energy above hull

Phase diagram:

Phase diagram is not available for this entry.

Related structures:

Compounds with the same formula: Cr₈Co₃NiS₁₆	1 entry found
Compounds with the same elements: Cr-Co-Ni-S	2 entries found
Ternary compounds in Cr-Co-Ni system	No entries found
Ternary compounds in Cr-Co-S system	1 entry found
Ternary compounds in Cr-Ni-S system	5 entries found
Ternary compounds in Co-Ni-S system	9 entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	26.23 μ_B/cell
Averaged magnetic moment	0.94 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.66 T (= 525.2 emu/cm³)

	LMTO-GF calculations (details)
Curie temperature, T_C

	DFT calculations (details)
Magnetic easy axis
Magnetic hardness parameter, κ

Atomic positions (fractional coordinates) and site-specific magnetic data:

index	species	w	x	y	z	m (μ_B)	E^soc₁₀₀ (meV)	E^soc₀₀₁ (meV)
1	Cr	4j	0.748905	0.000000	0.624558	2.55	.	.
2	Cr	4j	0.251302	0.500000	0.125442	2.56	.	.
3	Cr	4j	0.251095	0.000000	0.624558	2.55	.	.
4	Cr	4j	0.748698	0.500000	0.125442	2.56	.	.
5	Cr	4k	0.000000	0.251095	0.375442	2.55	.	.
6	Cr	4k	0.500000	0.748698	0.874558	2.56	.	.
7	Cr	4k	0.500000	0.251302	0.874558	2.56	.	.
8	Cr	4k	0.000000	0.748905	0.375442	2.55	.	.
9	Co	1a	0.000000	0.000000	0.000000	1.51	.	.
10	Co	2g	0.500000	0.000000	0.249654	1.24	.	.
11	Co	2g	0.000000	0.500000	0.750346	1.24	.	.
12	Ni	1c	0.500000	0.500000	0.500000	-0.74	.	.
13	S	4k	0.760981	0.500000	0.369475	-0.10	.	.
14	S	4k	0.260397	0.000000	0.869974	-0.04	.	.
15	S	4k	0.239019	0.500000	0.369475	-0.10	.	.
16	S	4k	0.739603	0.000000	0.869974	-0.04	.	.
17	S	4j	0.500000	0.239019	0.630525	-0.10	.	.
18	S	4j	0.000000	0.739603	0.130026	-0.04	.	.
19	S	4j	0.500000	0.760981	0.630525	-0.10	.	.
20	S	4j	0.000000	0.260397	0.130026	-0.04	.	.
21	S	4j	0.241641	0.000000	0.379461	-0.05	.	.
22	S	4j	0.740964	0.500000	0.878833	-0.04	.	.
23	S	4j	0.758359	0.000000	0.379461	-0.05	.	.
24	S	4j	0.259036	0.500000	0.878833	-0.04	.	.
25	S	4k	0.500000	0.259036	0.121167	-0.04	.	.
26	S	4k	0.000000	0.758359	0.620539	-0.05	.	.
27	S	4k	0.500000	0.740964	0.121167	-0.04	.	.
28	S	4k	0.000000	0.241641	0.620539	-0.05	.	.

w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
E^soc_{100 (001)}: Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual E^soc values are temporarily not available while we perform maintenance.)

Terms and conditions

Site-resolved magnetic moments:

Pair-wise magnetic data:

site i			site j			distance (Å)	J_ij (meV)
1	Cr	4j	2	Cr	4j	6.88	.
1	Cr	4j	3	Cr	4j	3.43	.
1	Cr	4j	4	Cr	4j	5.96	.
1	Cr	4j	5	Cr	4k	3.45	.
1	Cr	4j	6	Cr	4k	3.45	.
1	Cr	4j	7	Cr	4k	3.45	.
1	Cr	4j	8	Cr	4k	3.45	.
1	Cr	4j	9	Co	1a	4.05	.
1	Cr	4j	10	Co	2g	4.04	.
1	Cr	4j	11	Co	2g	4.05	.
1	Cr	4j	12	Ni	1c	4.04	.
1	Cr	4j	13	S	4k	4.25	.
1	Cr	4j	14	S	4k	4.13	.
1	Cr	4j	15	S	4k	5.43	.
1	Cr	4j	16	S	4k	2.39	.
1	Cr	4j	17	S	4j	2.38	.
1	Cr	4j	18	S	4j	5.43	.
1	Cr	4j	19	S	4j	2.38	.
1	Cr	4j	20	S	4j	5.43	.
1	Cr	4j	21	S	4j	4.15	.
1	Cr	4j	22	S	4j	4.25	.
1	Cr	4j	23	S	4j	2.39	.
1	Cr	4j	24	S	4j	5.43	.
1	Cr	4j	25	S	4k	5.44	.
1	Cr	4j	26	S	4k	2.40	.
1	Cr	4j	27	S	4k	5.44	.
1	Cr	4j	28	S	4k	2.40	.
2	Cr	4j	3	Cr	4j	5.96	.
2	Cr	4j	4	Cr	4j	3.43	.
2	Cr	4j	5	Cr	4k	3.45	.
2	Cr	4j	6	Cr	4k	3.44	.
2	Cr	4j	7	Cr	4k	3.44	.
2	Cr	4j	8	Cr	4k	3.45	.
2	Cr	4j	9	Co	1a	4.05	.
2	Cr	4j	10	Co	2g	4.04	.
2	Cr	4j	11	Co	2g	4.05	.
2	Cr	4j	12	Ni	1c	4.03	.
2	Cr	4j	13	S	4k	4.13	.
2	Cr	4j	14	S	4k	4.25	.
2	Cr	4j	15	S	4k	2.38	.
2	Cr	4j	16	S	4k	5.43	.
2	Cr	4j	17	S	4j	5.43	.
2	Cr	4j	18	S	4j	2.40	.
2	Cr	4j	19	S	4j	5.43	.
2	Cr	4j	20	S	4j	2.40	.
2	Cr	4j	21	S	4j	4.25	.
2	Cr	4j	22	S	4j	4.15	.
2	Cr	4j	23	S	4j	5.44	.
2	Cr	4j	24	S	4j	2.40	.
2	Cr	4j	25	S	4k	2.39	.
2	Cr	4j	26	S	4k	5.43	.
2	Cr	4j	27	S	4k	2.39	.
2	Cr	4j	28	S	4k	5.43	.
3	Cr	4j	4	Cr	4j	6.88	.
3	Cr	4j	5	Cr	4k	3.45	.
3	Cr	4j	6	Cr	4k	3.45	.
3	Cr	4j	7	Cr	4k	3.45	.
3	Cr	4j	8	Cr	4k	3.45	.
3	Cr	4j	9	Co	1a	4.05	.
3	Cr	4j	10	Co	2g	4.04	.
3	Cr	4j	11	Co	2g	4.05	.
3	Cr	4j	12	Ni	1c	4.04	.
3	Cr	4j	13	S	4k	5.43	.
3	Cr	4j	14	S	4k	2.39	.
3	Cr	4j	15	S	4k	4.25	.
3	Cr	4j	16	S	4k	4.13	.
3	Cr	4j	17	S	4j	2.38	.
3	Cr	4j	18	S	4j	5.43	.
3	Cr	4j	19	S	4j	2.38	.
3	Cr	4j	20	S	4j	5.43	.
3	Cr	4j	21	S	4j	2.39	.
3	Cr	4j	22	S	4j	5.43	.
3	Cr	4j	23	S	4j	4.15	.
3	Cr	4j	24	S	4j	4.25	.
3	Cr	4j	25	S	4k	5.44	.
3	Cr	4j	26	S	4k	2.40	.
3	Cr	4j	27	S	4k	5.44	.
3	Cr	4j	28	S	4k	2.40	.
4	Cr	4j	5	Cr	4k	3.45	.
4	Cr	4j	6	Cr	4k	3.44	.
4	Cr	4j	7	Cr	4k	3.44	.
4	Cr	4j	8	Cr	4k	3.45	.
4	Cr	4j	9	Co	1a	4.05	.
4	Cr	4j	10	Co	2g	4.04	.
4	Cr	4j	11	Co	2g	4.05	.
4	Cr	4j	12	Ni	1c	4.03	.
4	Cr	4j	13	S	4k	2.38	.
4	Cr	4j	14	S	4k	5.43	.
4	Cr	4j	15	S	4k	4.13	.
4	Cr	4j	16	S	4k	4.25	.
4	Cr	4j	17	S	4j	5.43	.
4	Cr	4j	18	S	4j	2.40	.
4	Cr	4j	19	S	4j	5.43	.
4	Cr	4j	20	S	4j	2.40	.
4	Cr	4j	21	S	4j	5.44	.
4	Cr	4j	22	S	4j	2.40	.
4	Cr	4j	23	S	4j	4.25	.
4	Cr	4j	24	S	4j	4.15	.
4	Cr	4j	25	S	4k	2.39	.
4	Cr	4j	26	S	4k	5.43	.
4	Cr	4j	27	S	4k	2.39	.
4	Cr	4j	28	S	4k	5.43	.
5	Cr	4k	6	Cr	4k	6.88	.
5	Cr	4k	7	Cr	4k	5.96	.
5	Cr	4k	8	Cr	4k	3.43	.
5	Cr	4k	9	Co	1a	4.05	.
5	Cr	4k	10	Co	2g	4.05	.
5	Cr	4k	11	Co	2g	4.04	.
5	Cr	4k	12	Ni	1c	4.04	.
5	Cr	4k	13	S	4k	2.38	.
5	Cr	4k	14	S	4k	5.43	.
5	Cr	4k	15	S	4k	2.38	.
5	Cr	4k	16	S	4k	5.43	.
5	Cr	4k	17	S	4j	4.25	.
5	Cr	4k	18	S	4j	4.13	.
5	Cr	4k	19	S	4j	5.43	.
5	Cr	4k	20	S	4j	2.39	.
5	Cr	4k	21	S	4j	2.40	.
5	Cr	4k	22	S	4j	5.44	.
5	Cr	4k	23	S	4j	2.40	.
5	Cr	4k	24	S	4j	5.44	.
5	Cr	4k	25	S	4k	4.25	.
5	Cr	4k	26	S	4k	4.15	.
5	Cr	4k	27	S	4k	5.43	.
5	Cr	4k	28	S	4k	2.39	.
6	Cr	4k	7	Cr	4k	3.43	.
6	Cr	4k	8	Cr	4k	5.96	.
6	Cr	4k	9	Co	1a	4.05	.
6	Cr	4k	10	Co	2g	4.05	.
6	Cr	4k	11	Co	2g	4.04	.
6	Cr	4k	12	Ni	1c	4.03	.
6	Cr	4k	13	S	4k	5.43	.
6	Cr	4k	14	S	4k	2.40	.
6	Cr	4k	15	S	4k	5.43	.
6	Cr	4k	16	S	4k	2.40	.
6	Cr	4k	17	S	4j	4.13	.
6	Cr	4k	18	S	4j	4.25	.
6	Cr	4k	19	S	4j	2.38	.
6	Cr	4k	20	S	4j	5.43	.
6	Cr	4k	21	S	4j	5.43	.
6	Cr	4k	22	S	4j	2.39	.
6	Cr	4k	23	S	4j	5.43	.
6	Cr	4k	24	S	4j	2.39	.
6	Cr	4k	25	S	4k	4.15	.
6	Cr	4k	26	S	4k	4.25	.
6	Cr	4k	27	S	4k	2.40	.
6	Cr	4k	28	S	4k	5.44	.
7	Cr	4k	8	Cr	4k	6.88	.
7	Cr	4k	9	Co	1a	4.05	.
7	Cr	4k	10	Co	2g	4.05	.
7	Cr	4k	11	Co	2g	4.04	.
7	Cr	4k	12	Ni	1c	4.03	.
7	Cr	4k	13	S	4k	5.43	.
7	Cr	4k	14	S	4k	2.40	.
7	Cr	4k	15	S	4k	5.43	.
7	Cr	4k	16	S	4k	2.40	.
7	Cr	4k	17	S	4j	2.38	.
7	Cr	4k	18	S	4j	5.43	.
7	Cr	4k	19	S	4j	4.13	.
7	Cr	4k	20	S	4j	4.25	.
7	Cr	4k	21	S	4j	5.43	.
7	Cr	4k	22	S	4j	2.39	.
7	Cr	4k	23	S	4j	5.43	.
7	Cr	4k	24	S	4j	2.39	.
7	Cr	4k	25	S	4k	2.40	.
7	Cr	4k	26	S	4k	5.44	.
7	Cr	4k	27	S	4k	4.15	.
7	Cr	4k	28	S	4k	4.25	.
8	Cr	4k	9	Co	1a	4.05	.
8	Cr	4k	10	Co	2g	4.05	.
8	Cr	4k	11	Co	2g	4.04	.
8	Cr	4k	12	Ni	1c	4.04	.
8	Cr	4k	13	S	4k	2.38	.
8	Cr	4k	14	S	4k	5.43	.
8	Cr	4k	15	S	4k	2.38	.
8	Cr	4k	16	S	4k	5.43	.
8	Cr	4k	17	S	4j	5.43	.
8	Cr	4k	18	S	4j	2.39	.
8	Cr	4k	19	S	4j	4.25	.
8	Cr	4k	20	S	4j	4.13	.
8	Cr	4k	21	S	4j	2.40	.
8	Cr	4k	22	S	4j	5.44	.
8	Cr	4k	23	S	4j	2.40	.
8	Cr	4k	24	S	4j	5.44	.
8	Cr	4k	25	S	4k	5.43	.
8	Cr	4k	26	S	4k	2.39	.
8	Cr	4k	27	S	4k	4.25	.
8	Cr	4k	28	S	4k	4.15	.
9	Co	1a	10	Co	2g	4.22	.
9	Co	1a	11	Co	2g	4.22	.
9	Co	1a	12	Ni	1c	6.89	.
9	Co	1a	13	S	4k	5.25	.
9	Co	1a	14	S	4k	2.20	.
9	Co	1a	15	S	4k	5.25	.
9	Co	1a	16	S	4k	2.20	.
9	Co	1a	17	S	4j	5.25	.
9	Co	1a	18	S	4j	2.20	.
9	Co	1a	19	S	4j	5.25	.
9	Co	1a	20	S	4j	2.20	.
9	Co	1a	21	S	4j	4.06	.
9	Co	1a	22	S	4j	4.06	.
9	Co	1a	23	S	4j	4.06	.
9	Co	1a	24	S	4j	4.06	.
9	Co	1a	25	S	4k	4.06	.
9	Co	1a	26	S	4k	4.06	.
9	Co	1a	27	S	4k	4.06	.
9	Co	1a	28	S	4k	4.06	.
10	Co	2g	11	Co	2g	6.89	.
10	Co	2g	12	Ni	1c	4.22	.
10	Co	2g	13	S	4k	4.06	.
10	Co	2g	14	S	4k	4.05	.
10	Co	2g	15	S	4k	4.06	.
10	Co	2g	16	S	4k	4.05	.
10	Co	2g	17	S	4j	4.06	.
10	Co	2g	18	S	4j	4.06	.
10	Co	2g	19	S	4j	4.06	.
10	Co	2g	20	S	4j	4.06	.
10	Co	2g	21	S	4j	2.19	.
10	Co	2g	22	S	4j	5.26	.
10	Co	2g	23	S	4j	2.19	.
10	Co	2g	24	S	4j	5.26	.
10	Co	2g	25	S	4k	2.18	.
10	Co	2g	26	S	4k	5.27	.
10	Co	2g	27	S	4k	2.18	.
10	Co	2g	28	S	4k	5.27	.
11	Co	2g	12	Ni	1c	4.22	.
11	Co	2g	13	S	4k	4.06	.
11	Co	2g	14	S	4k	4.06	.
11	Co	2g	15	S	4k	4.06	.
11	Co	2g	16	S	4k	4.06	.
11	Co	2g	17	S	4j	4.06	.
11	Co	2g	18	S	4j	4.05	.
11	Co	2g	19	S	4j	4.06	.
11	Co	2g	20	S	4j	4.05	.
11	Co	2g	21	S	4j	5.27	.
11	Co	2g	22	S	4j	2.18	.
11	Co	2g	23	S	4j	5.27	.
11	Co	2g	24	S	4j	2.18	.
11	Co	2g	25	S	4k	5.26	.
11	Co	2g	26	S	4k	2.19	.
11	Co	2g	27	S	4k	5.26	.
11	Co	2g	28	S	4k	2.19	.
12	Ni	1c	13	S	4k	2.20	.
12	Ni	1c	14	S	4k	5.26	.
12	Ni	1c	15	S	4k	2.20	.
12	Ni	1c	16	S	4k	5.26	.
12	Ni	1c	17	S	4j	2.20	.
12	Ni	1c	18	S	4j	5.26	.
12	Ni	1c	19	S	4j	2.20	.
12	Ni	1c	20	S	4j	5.26	.
12	Ni	1c	21	S	4j	4.06	.
12	Ni	1c	22	S	4j	4.05	.
12	Ni	1c	23	S	4j	4.06	.
12	Ni	1c	24	S	4j	4.05	.
12	Ni	1c	25	S	4k	4.05	.
12	Ni	1c	26	S	4k	4.06	.
12	Ni	1c	27	S	4k	4.05	.
12	Ni	1c	28	S	4k	4.06	.
13	S	4k	14	S	4k	6.89	.
13	S	4k	15	S	4k	3.30	.
13	S	4k	16	S	4k	5.97	.
13	S	4k	17	S	4j	3.60	.
13	S	4k	18	S	4j	3.30	.
13	S	4k	19	S	4j	3.60	.
13	S	4k	20	S	4j	3.30	.
13	S	4k	21	S	4j	4.79	.
13	S	4k	22	S	4j	4.78	.
13	S	4k	23	S	4j	3.45	.
13	S	4k	24	S	4j	5.89	.
13	S	4k	25	S	4k	3.44	.
13	S	4k	26	S	4k	3.45	.
13	S	4k	27	S	4k	3.44	.
13	S	4k	28	S	4k	3.45	.
14	S	4k	15	S	4k	5.97	.
14	S	4k	16	S	4k	3.31	.
14	S	4k	17	S	4j	3.30	.
14	S	4k	18	S	4j	3.59	.
14	S	4k	19	S	4j	3.30	.
14	S	4k	20	S	4j	3.59	.
14	S	4k	21	S	4j	4.78	.
14	S	4k	22	S	4j	4.79	.
14	S	4k	23	S	4j	5.89	.
14	S	4k	24	S	4j	3.45	.
14	S	4k	25	S	4k	3.45	.
14	S	4k	26	S	4k	3.45	.
14	S	4k	27	S	4k	3.45	.
14	S	4k	28	S	4k	3.45	.
15	S	4k	16	S	4k	6.89	.
15	S	4k	17	S	4j	3.60	.
15	S	4k	18	S	4j	3.30	.
15	S	4k	19	S	4j	3.60	.
15	S	4k	20	S	4j	3.30	.
15	S	4k	21	S	4j	3.45	.
15	S	4k	22	S	4j	5.89	.
15	S	4k	23	S	4j	4.79	.
15	S	4k	24	S	4j	4.78	.
15	S	4k	25	S	4k	3.44	.
15	S	4k	26	S	4k	3.45	.
15	S	4k	27	S	4k	3.44	.
15	S	4k	28	S	4k	3.45	.
16	S	4k	17	S	4j	3.30	.
16	S	4k	18	S	4j	3.59	.
16	S	4k	19	S	4j	3.30	.
16	S	4k	20	S	4j	3.59	.
16	S	4k	21	S	4j	5.89	.
16	S	4k	22	S	4j	3.45	.
16	S	4k	23	S	4j	4.78	.
16	S	4k	24	S	4j	4.79	.
16	S	4k	25	S	4k	3.45	.
16	S	4k	26	S	4k	3.45	.
16	S	4k	27	S	4k	3.45	.
16	S	4k	28	S	4k	3.45	.
17	S	4j	18	S	4j	6.89	.
17	S	4j	19	S	4j	3.30	.
17	S	4j	20	S	4j	5.97	.
17	S	4j	21	S	4j	3.45	.
17	S	4j	22	S	4j	3.44	.
17	S	4j	23	S	4j	3.45	.
17	S	4j	24	S	4j	3.44	.
17	S	4j	25	S	4k	4.78	.
17	S	4j	26	S	4k	4.79	.
17	S	4j	27	S	4k	5.89	.
17	S	4j	28	S	4k	3.45	.
18	S	4j	19	S	4j	5.97	.
18	S	4j	20	S	4j	3.31	.
18	S	4j	21	S	4j	3.45	.
18	S	4j	22	S	4j	3.45	.
18	S	4j	23	S	4j	3.45	.
18	S	4j	24	S	4j	3.45	.
18	S	4j	25	S	4k	4.79	.
18	S	4j	26	S	4k	4.78	.
18	S	4j	27	S	4k	3.45	.
18	S	4j	28	S	4k	5.89	.
19	S	4j	20	S	4j	6.89	.
19	S	4j	21	S	4j	3.45	.
19	S	4j	22	S	4j	3.44	.
19	S	4j	23	S	4j	3.45	.
19	S	4j	24	S	4j	3.44	.
19	S	4j	25	S	4k	5.89	.
19	S	4j	26	S	4k	3.45	.
19	S	4j	27	S	4k	4.78	.
19	S	4j	28	S	4k	4.79	.
20	S	4j	21	S	4j	3.45	.
20	S	4j	22	S	4j	3.45	.
20	S	4j	23	S	4j	3.45	.
20	S	4j	24	S	4j	3.45	.
20	S	4j	25	S	4k	3.45	.
20	S	4j	26	S	4k	5.89	.
20	S	4j	27	S	4k	4.79	.
20	S	4j	28	S	4k	4.78	.
21	S	4j	22	S	4j	6.89	.
21	S	4j	23	S	4j	3.33	.
21	S	4j	24	S	4j	5.97	.
21	S	4j	25	S	4k	3.56	.
21	S	4j	26	S	4k	3.33	.
21	S	4j	27	S	4k	3.56	.
21	S	4j	28	S	4k	3.33	.
22	S	4j	23	S	4j	5.97	.
22	S	4j	24	S	4j	3.32	.
22	S	4j	25	S	4k	3.33	.
22	S	4j	26	S	4k	3.56	.
22	S	4j	27	S	4k	3.33	.
22	S	4j	28	S	4k	3.56	.
23	S	4j	24	S	4j	6.89	.
23	S	4j	25	S	4k	3.56	.
23	S	4j	26	S	4k	3.33	.
23	S	4j	27	S	4k	3.56	.
23	S	4j	28	S	4k	3.33	.
24	S	4j	25	S	4k	3.33	.
24	S	4j	26	S	4k	3.56	.
24	S	4j	27	S	4k	3.33	.
24	S	4j	28	S	4k	3.56	.
25	S	4k	26	S	4k	6.89	.
25	S	4k	27	S	4k	3.32	.
25	S	4k	28	S	4k	5.97	.
26	S	4k	27	S	4k	5.97	.
26	S	4k	28	S	4k	3.33	.
27	S	4k	28	S	4k	6.89	.

J_ij: magnetic exchange parameter between site i and j (Individual J_ij values are temporarily not available while we perform maintenance.)

Terms and conditions

Pair-resolved magnetic exchange parameters:

Individual exchange parameters:

Methods:

DFT calculations

exchange-correlation energy functional: GGA-PBE
pseudopotential type: PAW
cutoff energy: 65.0 Ry
k-point grid: (kx, ky, kz) = (None, None, None) for magnetic anisotropy calculations
package: QE (v6.3)

Material:

Cr8Co3NiS16

ID:

MMD-3552

Explore database:

Compounds with the same formula: Cr8Co3NiS16 (1 entry found)

Compounds with the same elements: Cr-Co-Ni-S (2 entries found)

Space group:

Crystal system

tetragonal

Space group number

115

Hermann-Mauguin

P-4m2

Hall

P -4 -2

Point group

-42m

Structure data:

Normalized formula

Cr8Co3NiS16

The number of formula units per unit cell

1

The total number of atoms per unit cell

28

The number of inequivalent sites per unit cell

9

Structure search

MP

Lattice parameters:

a (Å)

6.8989

b (Å)

6.8989

c (Å)

9.7443

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

463.784

Density (g/cm3)

4.169

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-587.8 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: Cr8Co3NiS16

1 entry found

Compounds with the same elements: Cr-Co-Ni-S

2 entries found

Ternary compounds in Cr-Co-Ni system

No entries found

Ternary compounds in Cr-Co-S system

1 entry found

Ternary compounds in Cr-Ni-S system

5 entries found

Ternary compounds in Co-Ni-S system

9 entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

26.23 μB/cell

Averaged magnetic moment

0.94 μB/atom

Magnetic polarization, Js = μ0Ms

0.66 T (= 525.2 emu/cm3)

Curie temperature, TC

Magnetic easy axis

Magnetic hardness parameter, κ

Atomic positions (fractional coordinates) and site-specific magnetic data:

Site-resolved magnetic moments:

Pair-wise magnetic data:

Cr₈Co₃NiS₁₆

Compounds with the same formula: Cr₈Co₃NiS₁₆ (1 entry found)

Cr₈Co₃NiS₁₆

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: Cr₈Co₃NiS₁₆

26.23 μ_B/cell

0.94 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.66 T (= 525.2 emu/cm³)

Curie temperature, T_C