Material:

FeNi(PS3)2

ID:

MMD-3544

Explore database:

Compounds with the same formula: FeNi(PS3)2 (1 entry found)
Compounds with the same elements: Fe-Ni-P-S (1 entry 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

FeNi(PS3)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

5.9044

b (Å)

10.1562

c (Å)

6.8691

α (deg.)

90.000

β (deg.)

105.611

γ (deg.)

90.000

Volume (Å3)

396.718

Density (g/cm3)

3.088

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-217.2 meV/atom

Formation energy above hull

Phase diagram:


Phase diagram is not available for this entry.

Related structures:

Compounds with the same formula: FeNi(PS3)2

1 entry found

Compounds with the same elements: Fe-Ni-P-S

1 entry found

Ternary compounds in Fe-Ni-P system

9 entries found

Ternary compounds in Fe-Ni-S system

5 entries found

Ternary compounds in Fe-P-S system

3 entries found

Ternary compounds in Ni-P-S system

3 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

11.98 μB/cell

Averaged magnetic moment

0.60 μB/atom

Magnetic polarization, Js = μ0Ms

0.35 T (= 278.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

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 (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2a 0.500000 0.156250 0.000000 3.33 . .
2 Fe 2a 0.000000 0.656250 0.000000 3.33 . .
3 Ni 2a 0.500000 0.836902 0.000000 1.28 . .
4 Ni 2a 0.000000 0.336902 0.000000 1.28 . .
5 P 4c 0.057091 0.000598 0.165492 0.02 . .
6 P 4c 0.942909 0.000598 0.834508 0.02 . .
7 P 4c 0.557091 0.500598 0.165492 0.02 . .
8 P 4c 0.442909 0.500598 0.834508 0.02 . .
9 S 4c 0.742049 0.996935 0.240223 0.11 . .
10 S 4c 0.257951 0.996935 0.759777 0.11 . .
11 S 4c 0.253328 0.832771 0.234309 0.10 . .
12 S 4c 0.242944 0.173120 0.231914 0.10 . .
13 S 4c 0.757056 0.173120 0.768086 0.10 . .
14 S 4c 0.746672 0.832771 0.765691 0.10 . .
15 S 4c 0.242049 0.496935 0.240223 0.11 . .
16 S 4c 0.757951 0.496935 0.759777 0.11 . .
17 S 4c 0.753328 0.332771 0.234309 0.10 . .
18 S 4c 0.742944 0.673120 0.231914 0.10 . .
19 S 4c 0.257056 0.673120 0.768086 0.10 . .
20 S 4c 0.246672 0.332771 0.765691 0.10 . .
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 Fe 2a 2 Fe 2a 5.87 .
1 Fe 2a 3 Ni 2a 3.24 .
1 Fe 2a 4 Ni 2a 3.48 .
1 Fe 2a 5 P 4c 3.50 .
1 Fe 2a 6 P 4c 3.50 .
1 Fe 2a 7 P 4c 3.66 .
1 Fe 2a 8 P 4c 3.66 .
1 Fe 2a 9 S 4c 2.47 .
1 Fe 2a 10 S 4c 2.47 .
1 Fe 2a 11 S 4c 4.09 .
1 Fe 2a 12 S 4c 2.48 .
1 Fe 2a 13 S 4c 2.48 .
1 Fe 2a 14 S 4c 4.09 .
1 Fe 2a 15 S 4c 4.29 .
1 Fe 2a 16 S 4c 4.29 .
1 Fe 2a 17 S 4c 2.60 .
1 Fe 2a 18 S 4c 5.24 .
1 Fe 2a 19 S 4c 5.24 .
1 Fe 2a 20 S 4c 2.60 .
2 Fe 2a 3 Ni 2a 3.48 .
2 Fe 2a 4 Ni 2a 3.24 .
2 Fe 2a 5 P 4c 3.66 .
2 Fe 2a 6 P 4c 3.66 .
2 Fe 2a 7 P 4c 3.50 .
2 Fe 2a 8 P 4c 3.50 .
2 Fe 2a 9 S 4c 4.29 .
2 Fe 2a 10 S 4c 4.29 .
2 Fe 2a 11 S 4c 2.60 .
2 Fe 2a 12 S 4c 5.24 .
2 Fe 2a 13 S 4c 5.24 .
2 Fe 2a 14 S 4c 2.60 .
2 Fe 2a 15 S 4c 2.47 .
2 Fe 2a 16 S 4c 2.47 .
2 Fe 2a 17 S 4c 4.09 .
2 Fe 2a 18 S 4c 2.48 .
2 Fe 2a 19 S 4c 2.48 .
2 Fe 2a 20 S 4c 4.09 .
3 Ni 2a 4 Ni 2a 5.87 .
3 Ni 2a 5 P 4c 3.53 .
3 Ni 2a 6 P 4c 3.53 .
3 Ni 2a 7 P 4c 3.59 .
3 Ni 2a 8 P 4c 3.59 .
3 Ni 2a 9 S 4c 2.48 .
3 Ni 2a 10 S 4c 2.48 .
3 Ni 2a 11 S 4c 2.44 .
3 Ni 2a 12 S 4c 4.22 .
3 Ni 2a 13 S 4c 4.22 .
3 Ni 2a 14 S 4c 2.44 .
3 Ni 2a 15 S 4c 4.28 .
3 Ni 2a 16 S 4c 4.28 .
3 Ni 2a 17 S 4c 5.38 .
3 Ni 2a 18 S 4c 2.48 .
3 Ni 2a 19 S 4c 2.48 .
3 Ni 2a 20 S 4c 5.38 .
4 Ni 2a 5 P 4c 3.59 .
4 Ni 2a 6 P 4c 3.59 .
4 Ni 2a 7 P 4c 3.53 .
4 Ni 2a 8 P 4c 3.53 .
4 Ni 2a 9 S 4c 4.28 .
4 Ni 2a 10 S 4c 4.28 .
4 Ni 2a 11 S 4c 5.38 .
4 Ni 2a 12 S 4c 2.48 .
4 Ni 2a 13 S 4c 2.48 .
4 Ni 2a 14 S 4c 5.38 .
4 Ni 2a 15 S 4c 2.48 .
4 Ni 2a 16 S 4c 2.48 .
4 Ni 2a 17 S 4c 2.44 .
4 Ni 2a 18 S 4c 4.22 .
4 Ni 2a 19 S 4c 4.22 .
4 Ni 2a 20 S 4c 2.44 .
5 P 4c 6 P 4c 2.19 .
5 P 4c 7 P 4c 5.87 .
5 P 4c 8 P 4c 6.24 .
5 P 4c 9 S 4c 2.06 .
5 P 4c 10 S 4c 3.31 .
5 P 4c 11 S 4c 2.04 .
5 P 4c 12 S 4c 2.05 .
5 P 4c 13 S 4c 3.33 .
5 P 4c 14 S 4c 3.33 .
5 P 4c 15 S 4c 5.15 .
5 P 4c 16 S 4c 5.80 .
5 P 4c 17 S 4c 3.91 .
5 P 4c 18 S 4c 3.89 .
5 P 4c 19 S 4c 4.65 .
5 P 4c 20 S 4c 4.67 .
6 P 4c 7 P 4c 6.24 .
6 P 4c 8 P 4c 5.87 .
6 P 4c 9 S 4c 3.31 .
6 P 4c 10 S 4c 2.06 .
6 P 4c 11 S 4c 3.33 .
6 P 4c 12 S 4c 3.33 .
6 P 4c 13 S 4c 2.05 .
6 P 4c 14 S 4c 2.04 .
6 P 4c 15 S 4c 5.80 .
6 P 4c 16 S 4c 5.15 .
6 P 4c 17 S 4c 4.67 .
6 P 4c 18 S 4c 4.65 .
6 P 4c 19 S 4c 3.89 .
6 P 4c 20 S 4c 3.91 .
7 P 4c 8 P 4c 2.19 .
7 P 4c 9 S 4c 5.15 .
7 P 4c 10 S 4c 5.80 .
7 P 4c 11 S 4c 3.91 .
7 P 4c 12 S 4c 3.89 .
7 P 4c 13 S 4c 4.65 .
7 P 4c 14 S 4c 4.67 .
7 P 4c 15 S 4c 2.06 .
7 P 4c 16 S 4c 3.31 .
7 P 4c 17 S 4c 2.04 .
7 P 4c 18 S 4c 2.05 .
7 P 4c 19 S 4c 3.33 .
7 P 4c 20 S 4c 3.33 .
8 P 4c 9 S 4c 5.80 .
8 P 4c 10 S 4c 5.15 .
8 P 4c 11 S 4c 4.67 .
8 P 4c 12 S 4c 4.65 .
8 P 4c 13 S 4c 3.89 .
8 P 4c 14 S 4c 3.91 .
8 P 4c 15 S 4c 3.31 .
8 P 4c 16 S 4c 2.06 .
8 P 4c 17 S 4c 3.33 .
8 P 4c 18 S 4c 3.33 .
8 P 4c 19 S 4c 2.05 .
8 P 4c 20 S 4c 2.04 .
9 S 4c 10 S 4c 3.74 .
9 S 4c 11 S 4c 3.32 .
9 S 4c 12 S 4c 3.43 .
9 S 4c 13 S 4c 3.73 .
9 S 4c 14 S 4c 3.67 .
9 S 4c 15 S 4c 5.87 .
9 S 4c 16 S 4c 6.07 .
9 S 4c 17 S 4c 3.41 .
9 S 4c 18 S 4c 3.29 .
9 S 4c 19 S 4c 4.95 .
9 S 4c 20 S 4c 5.07 .
10 S 4c 11 S 4c 3.67 .
10 S 4c 12 S 4c 3.73 .
10 S 4c 13 S 4c 3.43 .
10 S 4c 14 S 4c 3.32 .
10 S 4c 15 S 4c 6.07 .
10 S 4c 16 S 4c 5.87 .
10 S 4c 17 S 4c 5.07 .
10 S 4c 18 S 4c 4.95 .
10 S 4c 19 S 4c 3.29 .
10 S 4c 20 S 4c 3.41 .
11 S 4c 12 S 4c 3.46 .
11 S 4c 13 S 4c 5.07 .
11 S 4c 14 S 4c 3.76 .
11 S 4c 15 S 4c 3.41 .
11 S 4c 16 S 4c 5.07 .
11 S 4c 17 S 4c 5.87 .
11 S 4c 18 S 4c 3.32 .
11 S 4c 19 S 4c 3.59 .
11 S 4c 20 S 4c 6.01 .
12 S 4c 13 S 4c 3.67 .
12 S 4c 14 S 4c 5.07 .
12 S 4c 15 S 4c 3.29 .
12 S 4c 16 S 4c 4.95 .
12 S 4c 17 S 4c 3.32 .
12 S 4c 18 S 4c 5.87 .
12 S 4c 19 S 4c 6.01 .
12 S 4c 20 S 4c 3.59 .
13 S 4c 14 S 4c 3.46 .
13 S 4c 15 S 4c 4.95 .
13 S 4c 16 S 4c 3.29 .
13 S 4c 17 S 4c 3.59 .
13 S 4c 18 S 4c 6.01 .
13 S 4c 19 S 4c 5.87 .
13 S 4c 20 S 4c 3.32 .
14 S 4c 15 S 4c 5.07 .
14 S 4c 16 S 4c 3.41 .
14 S 4c 17 S 4c 6.01 .
14 S 4c 18 S 4c 3.59 .
14 S 4c 19 S 4c 3.32 .
14 S 4c 20 S 4c 5.87 .
15 S 4c 16 S 4c 3.74 .
15 S 4c 17 S 4c 3.32 .
15 S 4c 18 S 4c 3.43 .
15 S 4c 19 S 4c 3.73 .
15 S 4c 20 S 4c 3.67 .
16 S 4c 17 S 4c 3.67 .
16 S 4c 18 S 4c 3.73 .
16 S 4c 19 S 4c 3.43 .
16 S 4c 20 S 4c 3.32 .
17 S 4c 18 S 4c 3.46 .
17 S 4c 19 S 4c 5.07 .
17 S 4c 20 S 4c 3.76 .
18 S 4c 19 S 4c 3.67 .
18 S 4c 20 S 4c 5.07 .
19 S 4c 20 S 4c 3.46 .
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-1225067
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