NovoMag Database

Material:

CoPS₃

ID:

MMD-2039

Explore database:

Compounds with the same formula: CoPS₃ (1 entry found)

Compounds with the same elements: Co-P-S (3 entries found)

Space group:

Crystal system	monoclinic
Space group number	12
Hermann-Mauguin	C2/m
Hall	-C 2y
Point group	2/m

Structure data:

Normalized formula	CoPS₃
The number of formula units per unit cell	4
The total number of atoms per unit cell	20
The number of inequivalent sites per unit cell	4
Structure search	MP

Lattice parameters:

a (Å)	5.7704
b (Å)	9.9929
c (Å)	6.8596
α (deg.)	90.000
β (deg.)	106.337
γ (deg.)	90.000
Volume (Å³)	379.577
Density (g/cm³)	3.257

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-227.5 meV/atom
Formation energy above hull

Phase diagram:

The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: CoPS₃	1 entry found
Compounds with the same elements: Co-P-S	3 entries found
Binary compounds in Co-P system	9 entries found
Binary compounds in Co-S system	12 entries found
Binary compounds in P-S system	No entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	3.99 μ_B/cell
Averaged magnetic moment	0.20 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.12 T (= 95.5 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	Co	4h	0.500000	0.166716	0.500000	0.81	.	.
2	Co	4h	0.500000	0.833284	0.500000	0.81	.	.
3	Co	4h	0.000000	0.666667	0.500000	0.81	.	.
4	Co	4h	0.000000	0.333284	0.500000	0.81	.	.
5	P	4i	0.944345	0.000000	0.335679	0.03	.	.
6	P	4i	0.055655	0.000000	0.664321	0.03	.	.
7	P	4i	0.444345	0.500000	0.335679	0.03	.	.
8	P	4i	0.555655	0.500000	0.664321	0.03	.	.
9	S	8j	0.749956	0.177343	0.282607	0.01	.	.
10	S	8j	0.250044	0.177343	0.717393	0.01	.	.
11	S	8j	0.718900	0.000000	0.718153	0.01	.	.
12	S	8j	0.281100	0.000000	0.281847	0.01	.	.
13	S	8j	0.749956	0.822657	0.282607	0.01	.	.
14	S	8j	0.250044	0.822657	0.717393	0.01	.	.
15	S	8j	0.249956	0.677343	0.282607	0.01	.	.
16	S	8j	0.750044	0.677343	0.717393	0.01	.	.
17	S	4i	0.218900	0.500000	0.718153	0.01	.	.
18	S	4i	0.781100	0.500000	0.281847	0.01	.	.
19	S	4i	0.249956	0.322657	0.282607	0.01	.	.
20	S	4i	0.750044	0.322657	0.717393	0.01	.	.

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	Co	4h	2	Co	4h	3.33	.
1	Co	4h	3	Co	4h	5.77	.
1	Co	4h	4	Co	4h	3.33	.
1	Co	4h	5	P	4i	3.50	.
1	Co	4h	6	P	4i	3.50	.
1	Co	4h	7	P	4i	3.50	.
1	Co	4h	8	P	4i	3.50	.
1	Co	4h	9	S	8j	2.35	.
1	Co	4h	10	S	8j	2.35	.
1	Co	4h	11	S	8j	2.36	.
1	Co	4h	12	S	8j	2.36	.
1	Co	4h	13	S	8j	4.16	.
1	Co	4h	14	S	8j	4.16	.
1	Co	4h	15	S	8j	5.20	.
1	Co	4h	16	S	8j	5.20	.
1	Co	4h	17	S	4i	4.16	.
1	Co	4h	18	S	4i	4.16	.
1	Co	4h	19	S	4i	2.35	.
1	Co	4h	20	S	4i	2.35	.
2	Co	4h	3	Co	4h	3.33	.
2	Co	4h	4	Co	4h	5.77	.
2	Co	4h	5	P	4i	3.50	.
2	Co	4h	6	P	4i	3.50	.
2	Co	4h	7	P	4i	3.50	.
2	Co	4h	8	P	4i	3.50	.
2	Co	4h	9	S	8j	4.16	.
2	Co	4h	10	S	8j	4.16	.
2	Co	4h	11	S	8j	2.36	.
2	Co	4h	12	S	8j	2.36	.
2	Co	4h	13	S	8j	2.35	.
2	Co	4h	14	S	8j	2.35	.
2	Co	4h	15	S	8j	2.35	.
2	Co	4h	16	S	8j	2.35	.
2	Co	4h	17	S	4i	4.16	.
2	Co	4h	18	S	4i	4.16	.
2	Co	4h	19	S	4i	5.20	.
2	Co	4h	20	S	4i	5.20	.
3	Co	4h	4	Co	4h	3.33	.
3	Co	4h	5	P	4i	3.50	.
3	Co	4h	6	P	4i	3.50	.
3	Co	4h	7	P	4i	3.50	.
3	Co	4h	8	P	4i	3.50	.
3	Co	4h	9	S	8j	5.20	.
3	Co	4h	10	S	8j	5.20	.
3	Co	4h	11	S	8j	4.16	.
3	Co	4h	12	S	8j	4.16	.
3	Co	4h	13	S	8j	2.35	.
3	Co	4h	14	S	8j	2.35	.
3	Co	4h	15	S	8j	2.35	.
3	Co	4h	16	S	8j	2.35	.
3	Co	4h	17	S	4i	2.35	.
3	Co	4h	18	S	4i	2.35	.
3	Co	4h	19	S	4i	4.16	.
3	Co	4h	20	S	4i	4.16	.
4	Co	4h	5	P	4i	3.50	.
4	Co	4h	6	P	4i	3.50	.
4	Co	4h	7	P	4i	3.50	.
4	Co	4h	8	P	4i	3.50	.
4	Co	4h	9	S	8j	2.35	.
4	Co	4h	10	S	8j	2.35	.
4	Co	4h	11	S	8j	4.16	.
4	Co	4h	12	S	8j	4.16	.
4	Co	4h	13	S	8j	5.20	.
4	Co	4h	14	S	8j	5.20	.
4	Co	4h	15	S	8j	4.16	.
4	Co	4h	16	S	8j	4.16	.
4	Co	4h	17	S	4i	2.36	.
4	Co	4h	18	S	4i	2.36	.
4	Co	4h	19	S	4i	2.35	.
4	Co	4h	20	S	4i	2.35	.
5	P	4i	6	P	4i	2.16	.
5	P	4i	7	P	4i	5.77	.
5	P	4i	8	P	4i	6.16	.
5	P	4i	9	S	8j	2.07	.
5	P	4i	10	S	8j	3.24	.
5	P	4i	11	S	8j	3.24	.
5	P	4i	12	S	8j	2.08	.
5	P	4i	13	S	8j	2.07	.
5	P	4i	14	S	8j	3.24	.
5	P	4i	15	S	8j	3.74	.
5	P	4i	16	S	8j	4.49	.
5	P	4i	17	S	4i	5.66	.
5	P	4i	18	S	4i	5.08	.
5	P	4i	19	S	4i	3.74	.
5	P	4i	20	S	4i	4.49	.
6	P	4i	7	P	4i	6.16	.
6	P	4i	8	P	4i	5.77	.
6	P	4i	9	S	8j	3.24	.
6	P	4i	10	S	8j	2.07	.
6	P	4i	11	S	8j	2.08	.
6	P	4i	12	S	8j	3.24	.
6	P	4i	13	S	8j	3.24	.
6	P	4i	14	S	8j	2.07	.
6	P	4i	15	S	8j	4.49	.
6	P	4i	16	S	8j	3.74	.
6	P	4i	17	S	4i	5.08	.
6	P	4i	18	S	4i	5.66	.
6	P	4i	19	S	4i	4.49	.
6	P	4i	20	S	4i	3.74	.
7	P	4i	8	P	4i	2.16	.
7	P	4i	9	S	8j	3.74	.
7	P	4i	10	S	8j	4.49	.
7	P	4i	11	S	8j	5.66	.
7	P	4i	12	S	8j	5.08	.
7	P	4i	13	S	8j	3.74	.
7	P	4i	14	S	8j	4.49	.
7	P	4i	15	S	8j	2.07	.
7	P	4i	16	S	8j	3.24	.
7	P	4i	17	S	4i	3.24	.
7	P	4i	18	S	4i	2.08	.
7	P	4i	19	S	4i	2.07	.
7	P	4i	20	S	4i	3.24	.
8	P	4i	9	S	8j	4.49	.
8	P	4i	10	S	8j	3.74	.
8	P	4i	11	S	8j	5.08	.
8	P	4i	12	S	8j	5.66	.
8	P	4i	13	S	8j	4.49	.
8	P	4i	14	S	8j	3.74	.
8	P	4i	15	S	8j	3.24	.
8	P	4i	16	S	8j	2.07	.
8	P	4i	17	S	4i	2.08	.
8	P	4i	18	S	4i	3.24	.
8	P	4i	19	S	4i	3.24	.
8	P	4i	20	S	4i	2.07	.
9	S	8j	10	S	8j	3.52	.
9	S	8j	11	S	8j	3.52	.
9	S	8j	12	S	8j	3.23	.
9	S	8j	13	S	8j	3.54	.
9	S	8j	14	S	8j	4.99	.
9	S	8j	15	S	8j	5.77	.
9	S	8j	16	S	8j	5.82	.
9	S	8j	17	S	4i	4.70	.
9	S	8j	18	S	4i	3.23	.
9	S	8j	19	S	4i	3.23	.
9	S	8j	20	S	4i	3.32	.
10	S	8j	11	S	8j	3.23	.
10	S	8j	12	S	8j	3.52	.
10	S	8j	13	S	8j	4.99	.
10	S	8j	14	S	8j	3.54	.
10	S	8j	15	S	8j	5.82	.
10	S	8j	16	S	8j	5.77	.
10	S	8j	17	S	4i	3.23	.
10	S	8j	18	S	4i	4.70	.
10	S	8j	19	S	4i	3.32	.
10	S	8j	20	S	4i	3.23	.
11	S	8j	12	S	8j	3.33	.
11	S	8j	13	S	8j	3.52	.
11	S	8j	14	S	8j	3.23	.
11	S	8j	15	S	8j	4.70	.
11	S	8j	16	S	8j	3.23	.
11	S	8j	17	S	4i	5.77	.
11	S	8j	18	S	4i	5.89	.
11	S	8j	19	S	4i	4.70	.
11	S	8j	20	S	4i	3.23	.
12	S	8j	13	S	8j	3.23	.
12	S	8j	14	S	8j	3.52	.
12	S	8j	15	S	8j	3.23	.
12	S	8j	16	S	8j	4.70	.
12	S	8j	17	S	4i	5.89	.
12	S	8j	18	S	4i	5.77	.
12	S	8j	19	S	4i	3.23	.
12	S	8j	20	S	4i	4.70	.
13	S	8j	14	S	8j	3.52	.
13	S	8j	15	S	8j	3.23	.
13	S	8j	16	S	8j	3.32	.
13	S	8j	17	S	4i	4.70	.
13	S	8j	18	S	4i	3.23	.
13	S	8j	19	S	4i	5.77	.
13	S	8j	20	S	4i	5.82	.
14	S	8j	15	S	8j	3.32	.
14	S	8j	16	S	8j	3.23	.
14	S	8j	17	S	4i	3.23	.
14	S	8j	18	S	4i	4.70	.
14	S	8j	19	S	4i	5.82	.
14	S	8j	20	S	4i	5.77	.
15	S	8j	16	S	8j	3.52	.
15	S	8j	17	S	4i	3.52	.
15	S	8j	18	S	4i	3.23	.
15	S	8j	19	S	4i	3.54	.
15	S	8j	20	S	4i	4.99	.
16	S	8j	17	S	4i	3.23	.
16	S	8j	18	S	4i	3.52	.
16	S	8j	19	S	4i	4.99	.
16	S	8j	20	S	4i	3.54	.
17	S	4i	18	S	4i	3.33	.
17	S	4i	19	S	4i	3.52	.
17	S	4i	20	S	4i	3.23	.
18	S	4i	19	S	4i	3.23	.
18	S	4i	20	S	4i	3.52	.
19	S	4i	20	S	4i	3.52	.

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:

Diagram is not available for this entry.

Individual exchange parameters:

Diagram is not available for this entry.

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:

CoPS3

ID:

MMD-2039

Explore database:

Compounds with the same formula: CoPS3 (1 entry found)

Compounds with the same elements: Co-P-S (3 entries found)

Space group:

Crystal system

monoclinic

Space group number

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

CoPS3

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

4

Structure search

MP

Lattice parameters:

a (Å)

5.7704

b (Å)

9.9929

c (Å)

6.8596

α (deg.)

90.000

β (deg.)

106.337

γ (deg.)

90.000

Volume (Å3)

379.577

Density (g/cm3)

3.257

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-227.5 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: CoPS3

1 entry found

Compounds with the same elements: Co-P-S

3 entries found

Binary compounds in Co-P system

9 entries found

Binary compounds in Co-S system

12 entries found

Binary compounds in P-S system

No entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.99 μB/cell

Averaged magnetic moment

0.20 μB/atom

Magnetic polarization, Js = μ0Ms

0.12 T (= 95.5 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:

Pair-resolved magnetic exchange parameters:

Individual exchange parameters:

CoPS₃

Compounds with the same formula: CoPS₃ (1 entry found)

CoPS₃

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: CoPS₃

3.99 μ_B/cell

0.20 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.12 T (= 95.5 emu/cm³)

Curie temperature, T_C