Material:

Ni(PS3)2

ID:

MMD-3486

Explore database:

Compounds with the same formula: Ni(PS3)2 (1 entry found)
Compounds with the same elements: Ni-P-S (3 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

monoclinic

Space group number

5

Hermann-Mauguin

C2

Hall

C 2y

Point group

2

Structure data:

Normalized formula

Ni(PS3)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

5

Structure search

MP

Lattice parameters:

a (Å)

5.8243

b (Å)

10.0858

c (Å)

6.9733

α (deg.)

90.000

β (deg.)

105.617

γ (deg.)

90.000

Volume (Å3)

394.505

Density (g/cm3)

2.635

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-131.5 meV/atom

Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: Ni(PS3)2

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

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Ni 2a 0.500000 0.166729 -0.000000 0.00 . .
2 Ni 2a 0.000000 0.666667 0.000000 0.00 . .
3 P 4c 0.947086 0.000003 0.837513 0.00 . .
4 P 4c 0.052914 0.000003 0.162487 0.00 . .
5 P 4c 0.447086 0.500003 0.837513 0.00 . .
6 P 4c 0.552914 0.500003 0.162487 0.00 . .
7 S 4c 0.728048 0.161305 0.767474 -0.00 . .
8 S 4c 0.734637 0.017811 0.232312 -0.00 . .
9 S 4c 0.271952 0.161305 0.232526 -0.00 . .
10 S 4c 0.781480 0.820919 0.766578 -0.00 . .
11 S 4c 0.218520 0.820919 0.233422 -0.00 . .
12 S 4c 0.265363 0.017811 0.767688 -0.00 . .
13 S 4c 0.228048 0.661305 0.767474 -0.00 . .
14 S 4c 0.234637 0.517811 0.232312 -0.00 . .
15 S 4c 0.771952 0.661305 0.232526 -0.00 . .
16 S 4c 0.281480 0.320919 0.766578 -0.00 . .
17 S 4c 0.718520 0.320919 0.233422 -0.00 . .
18 S 4c 0.765363 0.517811 0.767688 -0.00 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 Ni 2a 2 Ni 2a 5.82 .
1 Ni 2a 3 P 4c 3.53 .
1 Ni 2a 4 P 4c 3.53 .
1 Ni 2a 5 P 4c 3.53 .
1 Ni 2a 6 P 4c 3.53 .
1 Ni 2a 7 S 4c 2.36 .
1 Ni 2a 8 S 4c 2.36 .
1 Ni 2a 9 S 4c 2.36 .
1 Ni 2a 10 S 4c 4.35 .
1 Ni 2a 11 S 4c 4.35 .
1 Ni 2a 12 S 4c 2.36 .
1 Ni 2a 13 S 4c 5.35 .
1 Ni 2a 14 S 4c 4.35 .
1 Ni 2a 15 S 4c 5.35 .
1 Ni 2a 16 S 4c 2.36 .
1 Ni 2a 17 S 4c 2.36 .
1 Ni 2a 18 S 4c 4.35 .
2 Ni 2a 3 P 4c 3.53 .
2 Ni 2a 4 P 4c 3.53 .
2 Ni 2a 5 P 4c 3.53 .
2 Ni 2a 6 P 4c 3.53 .
2 Ni 2a 7 S 4c 5.35 .
2 Ni 2a 8 S 4c 4.35 .
2 Ni 2a 9 S 4c 5.35 .
2 Ni 2a 10 S 4c 2.36 .
2 Ni 2a 11 S 4c 2.36 .
2 Ni 2a 12 S 4c 4.35 .
2 Ni 2a 13 S 4c 2.36 .
2 Ni 2a 14 S 4c 2.36 .
2 Ni 2a 15 S 4c 2.36 .
2 Ni 2a 16 S 4c 4.35 .
2 Ni 2a 17 S 4c 4.35 .
2 Ni 2a 18 S 4c 2.36 .
3 P 4c 4 P 4c 2.18 .
3 P 4c 5 P 4c 5.82 .
3 P 4c 6 P 4c 6.22 .
3 P 4c 7 S 4c 2.04 .
3 P 4c 8 S 4c 3.31 .
3 P 4c 9 S 4c 3.32 .
3 P 4c 10 S 4c 2.04 .
3 P 4c 11 S 4c 3.32 .
3 P 4c 12 S 4c 2.05 .
3 P 4c 13 S 4c 3.88 .
3 P 4c 14 S 4c 5.62 .
3 P 4c 15 S 4c 4.67 .
3 P 4c 16 S 4c 3.88 .
3 P 4c 17 S 4c 4.67 .
3 P 4c 18 S 4c 4.97 .
4 P 4c 5 P 4c 6.22 .
4 P 4c 6 P 4c 5.82 .
4 P 4c 7 S 4c 3.32 .
4 P 4c 8 S 4c 2.05 .
4 P 4c 9 S 4c 2.04 .
4 P 4c 10 S 4c 3.32 .
4 P 4c 11 S 4c 2.04 .
4 P 4c 12 S 4c 3.31 .
4 P 4c 13 S 4c 4.67 .
4 P 4c 14 S 4c 4.97 .
4 P 4c 15 S 4c 3.88 .
4 P 4c 16 S 4c 4.67 .
4 P 4c 17 S 4c 3.88 .
4 P 4c 18 S 4c 5.62 .
5 P 4c 6 P 4c 2.18 .
5 P 4c 7 S 4c 3.88 .
5 P 4c 8 S 4c 5.62 .
5 P 4c 9 S 4c 4.67 .
5 P 4c 10 S 4c 3.88 .
5 P 4c 11 S 4c 4.67 .
5 P 4c 12 S 4c 4.97 .
5 P 4c 13 S 4c 2.04 .
5 P 4c 14 S 4c 3.31 .
5 P 4c 15 S 4c 3.32 .
5 P 4c 16 S 4c 2.04 .
5 P 4c 17 S 4c 3.32 .
5 P 4c 18 S 4c 2.05 .
6 P 4c 7 S 4c 4.67 .
6 P 4c 8 S 4c 4.97 .
6 P 4c 9 S 4c 3.88 .
6 P 4c 10 S 4c 4.67 .
6 P 4c 11 S 4c 3.88 .
6 P 4c 12 S 4c 5.62 .
6 P 4c 13 S 4c 3.32 .
6 P 4c 14 S 4c 2.05 .
6 P 4c 15 S 4c 2.04 .
6 P 4c 16 S 4c 3.32 .
6 P 4c 17 S 4c 2.04 .
6 P 4c 18 S 4c 3.31 .
7 S 4c 8 S 4c 3.54 .
7 S 4c 9 S 4c 3.88 .
7 S 4c 10 S 4c 3.45 .
7 S 4c 11 S 4c 5.05 .
7 S 4c 12 S 4c 3.06 .
7 S 4c 13 S 4c 5.82 .
7 S 4c 14 S 4c 5.20 .
7 S 4c 15 S 4c 5.96 .
7 S 4c 16 S 4c 3.06 .
7 S 4c 17 S 4c 3.64 .
7 S 4c 18 S 4c 3.60 .
8 S 4c 9 S 4c 3.06 .
8 S 4c 10 S 4c 3.88 .
8 S 4c 11 S 4c 3.45 .
8 S 4c 12 S 4c 3.63 .
8 S 4c 13 S 4c 5.20 .
8 S 4c 14 S 4c 5.82 .
8 S 4c 15 S 4c 3.60 .
8 S 4c 16 S 4c 4.72 .
8 S 4c 17 S 4c 3.06 .
8 S 4c 18 S 4c 6.02 .
9 S 4c 10 S 4c 5.05 .
9 S 4c 11 S 4c 3.45 .
9 S 4c 12 S 4c 3.54 .
9 S 4c 13 S 4c 5.96 .
9 S 4c 14 S 4c 3.60 .
9 S 4c 15 S 4c 5.82 .
9 S 4c 16 S 4c 3.64 .
9 S 4c 17 S 4c 3.06 .
9 S 4c 18 S 4c 5.20 .
10 S 4c 11 S 4c 3.55 .
10 S 4c 12 S 4c 3.45 .
10 S 4c 13 S 4c 3.06 .
10 S 4c 14 S 4c 4.72 .
10 S 4c 15 S 4c 3.64 .
10 S 4c 16 S 4c 5.82 .
10 S 4c 17 S 4c 6.07 .
10 S 4c 18 S 4c 3.06 .
11 S 4c 12 S 4c 3.88 .
11 S 4c 13 S 4c 3.64 .
11 S 4c 14 S 4c 3.06 .
11 S 4c 15 S 4c 3.06 .
11 S 4c 16 S 4c 6.07 .
11 S 4c 17 S 4c 5.82 .
11 S 4c 18 S 4c 4.72 .
12 S 4c 13 S 4c 3.60 .
12 S 4c 14 S 4c 6.02 .
12 S 4c 15 S 4c 5.20 .
12 S 4c 16 S 4c 3.06 .
12 S 4c 17 S 4c 4.72 .
12 S 4c 18 S 4c 5.82 .
13 S 4c 14 S 4c 3.54 .
13 S 4c 15 S 4c 3.88 .
13 S 4c 16 S 4c 3.45 .
13 S 4c 17 S 4c 5.05 .
13 S 4c 18 S 4c 3.06 .
14 S 4c 15 S 4c 3.06 .
14 S 4c 16 S 4c 3.88 .
14 S 4c 17 S 4c 3.45 .
14 S 4c 18 S 4c 3.63 .
15 S 4c 16 S 4c 5.05 .
15 S 4c 17 S 4c 3.45 .
15 S 4c 18 S 4c 3.54 .
16 S 4c 17 S 4c 3.55 .
16 S 4c 18 S 4c 3.45 .
17 S 4c 18 S 4c 3.88 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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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)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

Materials Project: mp-769218
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