NovoMag Database

Material:

NiPS₃

ID:

MMD-3471

Explore database:

Compounds with the same formula: NiPS₃ (1 entry found)

Compounds with the same elements: Ni-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	NiPS₃
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)	5.8195
b (Å)	10.0840
c (Å)	6.8959
α (deg.)	90.000
β (deg.)	106.221
γ (deg.)	90.000
Volume (Å³)	388.576
Density (g/cm³)	3.177

Crystal structure visualization:

Thermodynamic properties:

	DFT calculations (details)
Formation energy (vs. elemental phases)	-193.4 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: NiPS₃	1 entry found
Compounds with the same elements: Ni-P-S	3 entries found
Binary compounds in Ni-P system	13 entries found
Binary compounds in Ni-S system	25 entries found
Binary compounds in P-S system	No entries found

Magnetic properties:

	DFT calculations (details)
Magnetic ordering	Ferromagnetic
Total magnetic moment	0.01 μ_B/cell
Averaged magnetic moment	0.00 μ_B/atom
Magnetic polarization, J_s = μ₀M_s	0.00 T (= 0.0 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	Ni	4g	0.000000	0.666868	0.000000	-0.00	.	.
2	Ni	4g	0.500000	0.833132	0.000000	0.01	.	.
3	Ni	4g	0.500000	0.166868	0.000000	0.01	.	.
4	Ni	4g	0.000000	0.333132	0.000000	-0.00	.	.
5	P	4i	0.444786	0.500000	0.835119	0.00	.	.
6	P	4i	0.055214	0.000000	0.164881	-0.00	.	.
7	P	4i	0.944786	0.000000	0.835119	-0.00	.	.
8	P	4i	0.555214	0.500000	0.164881	0.00	.	.
9	S	8j	0.250830	0.672878	0.770769	0.00	.	.
10	S	8j	0.749170	0.672878	0.229231	0.00	.	.
11	S	8j	0.730479	0.000000	0.229346	0.00	.	.
12	S	8j	0.769521	0.500000	0.770654	-0.00	.	.
13	S	8j	0.750830	0.827122	0.770769	0.00	.	.
14	S	8j	0.249170	0.827122	0.229231	0.00	.	.
15	S	8j	0.750830	0.172878	0.770769	0.00	.	.
16	S	8j	0.249170	0.172878	0.229231	0.00	.	.
17	S	4i	0.230479	0.500000	0.229346	-0.00	.	.
18	S	4i	0.269521	0.000000	0.770654	0.00	.	.
19	S	4i	0.250830	0.327122	0.770769	0.00	.	.
20	S	4i	0.749170	0.327122	0.229231	0.00	.	.

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	Ni	4g	2	Ni	4g	3.36	.
1	Ni	4g	3	Ni	4g	5.82	.
1	Ni	4g	4	Ni	4g	3.37	.
1	Ni	4g	5	P	4i	3.53	.
1	Ni	4g	6	P	4i	3.53	.
1	Ni	4g	7	P	4i	3.53	.
1	Ni	4g	8	P	4i	3.53	.
1	Ni	4g	9	S	8j	2.43	.
1	Ni	4g	10	S	8j	2.43	.
1	Ni	4g	11	S	8j	4.20	.
1	Ni	4g	12	S	8j	2.44	.
1	Ni	4g	13	S	8j	2.44	.
1	Ni	4g	14	S	8j	2.44	.
1	Ni	4g	15	S	8j	5.30	.
1	Ni	4g	16	S	8j	5.30	.
1	Ni	4g	17	S	4i	2.44	.
1	Ni	4g	18	S	4i	4.20	.
1	Ni	4g	19	S	4i	4.20	.
1	Ni	4g	20	S	4i	4.20	.
2	Ni	4g	3	Ni	4g	3.37	.
2	Ni	4g	4	Ni	4g	5.82	.
2	Ni	4g	5	P	4i	3.53	.
2	Ni	4g	6	P	4i	3.53	.
2	Ni	4g	7	P	4i	3.53	.
2	Ni	4g	8	P	4i	3.53	.
2	Ni	4g	9	S	8j	2.44	.
2	Ni	4g	10	S	8j	2.44	.
2	Ni	4g	11	S	8j	2.44	.
2	Ni	4g	12	S	8j	4.20	.
2	Ni	4g	13	S	8j	2.43	.
2	Ni	4g	14	S	8j	2.43	.
2	Ni	4g	15	S	8j	4.20	.
2	Ni	4g	16	S	8j	4.20	.
2	Ni	4g	17	S	4i	4.20	.
2	Ni	4g	18	S	4i	2.44	.
2	Ni	4g	19	S	4i	5.30	.
2	Ni	4g	20	S	4i	5.30	.
3	Ni	4g	4	Ni	4g	3.36	.
3	Ni	4g	5	P	4i	3.53	.
3	Ni	4g	6	P	4i	3.53	.
3	Ni	4g	7	P	4i	3.53	.
3	Ni	4g	8	P	4i	3.53	.
3	Ni	4g	9	S	8j	5.30	.
3	Ni	4g	10	S	8j	5.30	.
3	Ni	4g	11	S	8j	2.44	.
3	Ni	4g	12	S	8j	4.20	.
3	Ni	4g	13	S	8j	4.20	.
3	Ni	4g	14	S	8j	4.20	.
3	Ni	4g	15	S	8j	2.43	.
3	Ni	4g	16	S	8j	2.43	.
3	Ni	4g	17	S	4i	4.20	.
3	Ni	4g	18	S	4i	2.44	.
3	Ni	4g	19	S	4i	2.44	.
3	Ni	4g	20	S	4i	2.44	.
4	Ni	4g	5	P	4i	3.53	.
4	Ni	4g	6	P	4i	3.53	.
4	Ni	4g	7	P	4i	3.53	.
4	Ni	4g	8	P	4i	3.53	.
4	Ni	4g	9	S	8j	4.20	.
4	Ni	4g	10	S	8j	4.20	.
4	Ni	4g	11	S	8j	4.20	.
4	Ni	4g	12	S	8j	2.44	.
4	Ni	4g	13	S	8j	5.30	.
4	Ni	4g	14	S	8j	5.30	.
4	Ni	4g	15	S	8j	2.44	.
4	Ni	4g	16	S	8j	2.44	.
4	Ni	4g	17	S	4i	2.44	.
4	Ni	4g	18	S	4i	4.20	.
4	Ni	4g	19	S	4i	2.43	.
4	Ni	4g	20	S	4i	2.43	.
5	P	4i	6	P	4i	6.21	.
5	P	4i	7	P	4i	5.82	.
5	P	4i	8	P	4i	2.18	.
5	P	4i	9	S	8j	2.06	.
5	P	4i	10	S	8j	3.30	.
5	P	4i	11	S	8j	5.75	.
5	P	4i	12	S	8j	2.06	.
5	P	4i	13	S	8j	3.83	.
5	P	4i	14	S	8j	4.61	.
5	P	4i	15	S	8j	3.83	.
5	P	4i	16	S	8j	4.61	.
5	P	4i	17	S	4i	3.29	.
5	P	4i	18	S	4i	5.14	.
5	P	4i	19	S	4i	2.06	.
5	P	4i	20	S	4i	3.30	.
6	P	4i	7	P	4i	2.18	.
6	P	4i	8	P	4i	5.82	.
6	P	4i	9	S	8j	4.61	.
6	P	4i	10	S	8j	3.83	.
6	P	4i	11	S	8j	2.06	.
6	P	4i	12	S	8j	5.75	.
6	P	4i	13	S	8j	3.30	.
6	P	4i	14	S	8j	2.06	.
6	P	4i	15	S	8j	3.30	.
6	P	4i	16	S	8j	2.06	.
6	P	4i	17	S	4i	5.14	.
6	P	4i	18	S	4i	3.29	.
6	P	4i	19	S	4i	4.61	.
6	P	4i	20	S	4i	3.83	.
7	P	4i	8	P	4i	6.21	.
7	P	4i	9	S	8j	3.83	.
7	P	4i	10	S	8j	4.61	.
7	P	4i	11	S	8j	3.29	.
7	P	4i	12	S	8j	5.14	.
7	P	4i	13	S	8j	2.06	.
7	P	4i	14	S	8j	3.30	.
7	P	4i	15	S	8j	2.06	.
7	P	4i	16	S	8j	3.30	.
7	P	4i	17	S	4i	5.75	.
7	P	4i	18	S	4i	2.06	.
7	P	4i	19	S	4i	3.83	.
7	P	4i	20	S	4i	4.61	.
8	P	4i	9	S	8j	3.30	.
8	P	4i	10	S	8j	2.06	.
8	P	4i	11	S	8j	5.14	.
8	P	4i	12	S	8j	3.29	.
8	P	4i	13	S	8j	4.61	.
8	P	4i	14	S	8j	3.83	.
8	P	4i	15	S	8j	4.61	.
8	P	4i	16	S	8j	3.83	.
8	P	4i	17	S	4i	2.06	.
8	P	4i	18	S	4i	5.75	.
8	P	4i	19	S	4i	3.30	.
8	P	4i	20	S	4i	2.06	.
9	S	8j	10	S	8j	3.64	.
9	S	8j	11	S	8j	4.87	.
9	S	8j	12	S	8j	3.30	.
9	S	8j	13	S	8j	3.30	.
9	S	8j	14	S	8j	3.53	.
9	S	8j	15	S	8j	5.82	.
9	S	8j	16	S	8j	5.95	.
9	S	8j	17	S	4i	3.64	.
9	S	8j	18	S	4i	3.30	.
9	S	8j	19	S	4i	3.49	.
9	S	8j	20	S	4i	5.04	.
10	S	8j	11	S	8j	3.30	.
10	S	8j	12	S	8j	3.64	.
10	S	8j	13	S	8j	3.53	.
10	S	8j	14	S	8j	3.30	.
10	S	8j	15	S	8j	5.95	.
10	S	8j	16	S	8j	5.82	.
10	S	8j	17	S	4i	3.30	.
10	S	8j	18	S	4i	4.87	.
10	S	8j	19	S	4i	5.04	.
10	S	8j	20	S	4i	3.49	.
11	S	8j	12	S	8j	5.99	.
11	S	8j	13	S	8j	3.64	.
11	S	8j	14	S	8j	3.30	.
11	S	8j	15	S	8j	3.64	.
11	S	8j	16	S	8j	3.30	.
11	S	8j	17	S	4i	5.82	.
11	S	8j	18	S	4i	3.53	.
11	S	8j	19	S	4i	4.87	.
11	S	8j	20	S	4i	3.30	.
12	S	8j	13	S	8j	3.30	.
12	S	8j	14	S	8j	4.87	.
12	S	8j	15	S	8j	3.30	.
12	S	8j	16	S	8j	4.87	.
12	S	8j	17	S	4i	3.53	.
12	S	8j	18	S	4i	5.82	.
12	S	8j	19	S	4i	3.30	.
12	S	8j	20	S	4i	3.64	.
13	S	8j	14	S	8j	3.64	.
13	S	8j	15	S	8j	3.49	.
13	S	8j	16	S	8j	5.04	.
13	S	8j	17	S	4i	4.87	.
13	S	8j	18	S	4i	3.30	.
13	S	8j	19	S	4i	5.82	.
13	S	8j	20	S	4i	5.95	.
14	S	8j	15	S	8j	5.04	.
14	S	8j	16	S	8j	3.49	.
14	S	8j	17	S	4i	3.30	.
14	S	8j	18	S	4i	3.64	.
14	S	8j	19	S	4i	5.95	.
14	S	8j	20	S	4i	5.82	.
15	S	8j	16	S	8j	3.64	.
15	S	8j	17	S	4i	4.87	.
15	S	8j	18	S	4i	3.30	.
15	S	8j	19	S	4i	3.30	.
15	S	8j	20	S	4i	3.53	.
16	S	8j	17	S	4i	3.30	.
16	S	8j	18	S	4i	3.64	.
16	S	8j	19	S	4i	3.53	.
16	S	8j	20	S	4i	3.30	.
17	S	4i	18	S	4i	5.99	.
17	S	4i	19	S	4i	3.64	.
17	S	4i	20	S	4i	3.30	.
18	S	4i	19	S	4i	3.30	.
18	S	4i	20	S	4i	4.87	.
19	S	4i	20	S	4i	3.64	.

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:

NiPS3

ID:

MMD-3471

Explore database:

Compounds with the same formula: NiPS3 (1 entry found)

Compounds with the same elements: Ni-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

NiPS3

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)

5.8195

b (Å)

10.0840

c (Å)

6.8959

α (deg.)

90.000

β (deg.)

106.221

γ (deg.)

90.000

Volume (Å3)

388.576

Density (g/cm3)

3.177

Crystal structure visualization:

Thermodynamic properties:

Formation energy (vs. elemental phases)

-193.4 meV/atom

Formation energy above hull

Phase diagram:

Related structures:

Compounds with the same formula: NiPS3

1 entry found

Compounds with the same elements: Ni-P-S

3 entries found

Binary compounds in Ni-P system

13 entries found

Binary compounds in Ni-S system

25 entries found

Binary compounds in P-S system

No entries found

Magnetic properties:

Magnetic ordering

Ferromagnetic

Total magnetic moment

0.01 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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:

NiPS₃

Compounds with the same formula: NiPS₃ (1 entry found)

NiPS₃

Volume (Å³)

Density (g/cm³)

Compounds with the same formula: NiPS₃

0.01 μ_B/cell

0.00 μ_B/atom

Magnetic polarization, J_s = μ₀M_s

0.00 T (= 0.0 emu/cm³)

Curie temperature, T_C