Material:

FeNiAs

ID:

MMD-2479

Explore database:

Compounds with the same formula: FeNiAs (1 entry found)
Compounds with the same elements: Fe-Ni-As (5 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

orthorhombic

Space group number

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

FeNiAs

The number of formula units per unit cell

6

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

6

Structure search

MP

Lattice parameters:

a (Å)

3.5644

b (Å)

10.3104

c (Å)

6.1068

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

224.431

Density (g/cm3)

8.411

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-100.4 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: FeNiAs

1 entry found

Compounds with the same elements: Fe-Ni-As

5 entries found

Binary compounds in Fe-Ni system

17 entries found

Binary compounds in Fe-As system

4 entries found

Binary compounds in Ni-As system

9 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

10.21 μB/cell

Averaged magnetic moment

0.57 μB/atom

Magnetic polarization, Js = μ0Ms

0.53 T (= 421.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.63 MJ/m3 (= -0.88 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.50 MJ/m3 (= -0.71 meV/cell)

Magnetic anisotropy constant, Kb-a

0.12 MJ/m3 (= 0.17 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

1.68

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2b 0.099114 0.500000 0.500000 1.53 . .
2 Fe 2b 0.703849 0.703459 0.500000 1.99 . .
3 Fe 4e 0.703849 0.296541 0.500000 1.99 . .
4 Fe 4e 0.599114 0.000000 0.500000 1.53 . .
5 Fe 4e 0.203849 0.203459 0.500000 1.99 . .
6 Fe 4e 0.203849 0.796541 0.500000 1.99 . .
7 Ni 2a 0.746952 0.500000 0.000000 -0.08 . .
8 Ni 2a 0.873828 0.870078 0.000000 -0.07 . .
9 Ni 4d 0.873828 0.129922 0.000000 -0.07 . .
10 Ni 4d 0.246952 0.000000 0.000000 -0.08 . .
11 Ni 4d 0.373828 0.370078 0.000000 -0.07 . .
12 Ni 4d 0.373828 0.629922 0.000000 -0.07 . .
13 As 4d 0.002160 0.339024 0.000000 -0.02 . .
14 As 4d 0.002160 0.660976 0.000000 -0.02 . .
15 As 4d 0.494158 0.500000 0.500000 -0.04 . .
16 As 4d 0.502160 0.839024 0.000000 -0.02 . .
17 As 2b 0.502160 0.160976 0.000000 -0.02 . .
18 As 2b 0.994158 0.000000 0.500000 -0.04 . .
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 2b 2 Fe 2b 2.53 .
1 Fe 2b 3 Fe 4e 2.53 .
1 Fe 2b 4 Fe 4e 5.45 .
1 Fe 2b 5 Fe 4e 3.08 .
1 Fe 2b 6 Fe 4e 3.08 .
1 Fe 2b 7 Ni 2a 3.30 .
1 Fe 2b 8 Ni 2a 4.95 .
1 Fe 2b 9 Ni 4d 4.95 .
1 Fe 2b 10 Ni 4d 6.01 .
1 Fe 2b 11 Ni 4d 3.48 .
1 Fe 2b 12 Ni 4d 3.48 .
1 Fe 2b 13 As 4d 3.49 .
1 Fe 2b 14 As 4d 3.49 .
1 Fe 2b 15 As 4d 1.41 .
1 Fe 2b 16 As 4d 4.86 .
1 Fe 2b 17 As 2b 4.86 .
1 Fe 2b 18 As 2b 5.17 .
2 Fe 2b 3 Fe 4e 4.20 .
2 Fe 2b 4 Fe 4e 3.08 .
2 Fe 2b 5 Fe 4e 5.45 .
2 Fe 2b 6 Fe 4e 2.02 .
2 Fe 2b 7 Ni 2a 3.71 .
2 Fe 2b 8 Ni 2a 3.56 .
2 Fe 2b 9 Ni 4d 5.39 .
2 Fe 2b 10 Ni 4d 4.62 .
2 Fe 2b 11 Ni 4d 4.75 .
2 Fe 2b 12 Ni 4d 3.36 .
2 Fe 2b 13 As 4d 4.96 .
2 Fe 2b 14 As 4d 3.26 .
2 Fe 2b 15 As 4d 2.23 .
2 Fe 2b 16 As 4d 3.43 .
2 Fe 2b 17 As 2b 5.66 .
2 Fe 2b 18 As 2b 3.23 .
3 Fe 4e 4 Fe 4e 3.08 .
3 Fe 4e 5 Fe 4e 2.02 .
3 Fe 4e 6 Fe 4e 5.45 .
3 Fe 4e 7 Ni 2a 3.71 .
3 Fe 4e 8 Ni 2a 5.39 .
3 Fe 4e 9 Ni 4d 3.56 .
3 Fe 4e 10 Ni 4d 4.62 .
3 Fe 4e 11 Ni 4d 3.36 .
3 Fe 4e 12 Ni 4d 4.75 .
3 Fe 4e 13 As 4d 3.26 .
3 Fe 4e 14 As 4d 4.96 .
3 Fe 4e 15 As 4d 2.23 .
3 Fe 4e 16 As 4d 5.66 .
3 Fe 4e 17 As 2b 3.43 .
3 Fe 4e 18 As 2b 3.23 .
4 Fe 4e 5 Fe 4e 2.53 .
4 Fe 4e 6 Fe 4e 2.53 .
4 Fe 4e 7 Ni 2a 6.01 .
4 Fe 4e 8 Ni 2a 3.48 .
4 Fe 4e 9 Ni 4d 3.48 .
4 Fe 4e 10 Ni 4d 3.30 .
4 Fe 4e 11 Ni 4d 4.95 .
4 Fe 4e 12 Ni 4d 4.95 .
4 Fe 4e 13 As 4d 4.86 .
4 Fe 4e 14 As 4d 4.86 .
4 Fe 4e 15 As 4d 5.17 .
4 Fe 4e 16 As 4d 3.49 .
4 Fe 4e 17 As 2b 3.49 .
4 Fe 4e 18 As 2b 1.41 .
5 Fe 4e 6 Fe 4e 4.20 .
5 Fe 4e 7 Ni 2a 4.62 .
5 Fe 4e 8 Ni 2a 4.75 .
5 Fe 4e 9 Ni 4d 3.36 .
5 Fe 4e 10 Ni 4d 3.71 .
5 Fe 4e 11 Ni 4d 3.56 .
5 Fe 4e 12 Ni 4d 5.39 .
5 Fe 4e 13 As 4d 3.43 .
5 Fe 4e 14 As 4d 5.66 .
5 Fe 4e 15 As 4d 3.23 .
5 Fe 4e 16 As 4d 4.96 .
5 Fe 4e 17 As 2b 3.26 .
5 Fe 4e 18 As 2b 2.23 .
6 Fe 4e 7 Ni 2a 4.62 .
6 Fe 4e 8 Ni 2a 3.36 .
6 Fe 4e 9 Ni 4d 4.75 .
6 Fe 4e 10 Ni 4d 3.71 .
6 Fe 4e 11 Ni 4d 5.39 .
6 Fe 4e 12 Ni 4d 3.56 .
6 Fe 4e 13 As 4d 5.66 .
6 Fe 4e 14 As 4d 3.43 .
6 Fe 4e 15 As 4d 3.23 .
6 Fe 4e 16 As 4d 3.26 .
6 Fe 4e 17 As 2b 4.96 .
6 Fe 4e 18 As 2b 2.23 .
7 Ni 2a 8 Ni 2a 3.84 .
7 Ni 2a 9 Ni 4d 3.84 .
7 Ni 2a 10 Ni 4d 5.45 .
7 Ni 2a 11 Ni 4d 1.89 .
7 Ni 2a 12 Ni 4d 1.89 .
7 Ni 2a 13 As 4d 1.89 .
7 Ni 2a 14 As 4d 1.89 .
7 Ni 2a 15 As 4d 3.18 .
7 Ni 2a 16 As 4d 3.60 .
7 Ni 2a 17 As 2b 3.60 .
7 Ni 2a 18 As 2b 6.06 .
8 Ni 2a 9 Ni 4d 2.68 .
8 Ni 2a 10 Ni 4d 1.89 .
8 Ni 2a 11 Ni 4d 5.45 .
8 Ni 2a 12 Ni 4d 3.05 .
8 Ni 2a 13 As 4d 4.86 .
8 Ni 2a 14 As 4d 2.20 .
8 Ni 2a 15 As 4d 5.07 .
8 Ni 2a 16 As 4d 1.36 .
8 Ni 2a 17 As 2b 3.28 .
8 Ni 2a 18 As 2b 3.36 .
9 Ni 4d 10 Ni 4d 1.89 .
9 Ni 4d 11 Ni 4d 3.05 .
9 Ni 4d 12 Ni 4d 5.45 .
9 Ni 4d 13 As 4d 2.20 .
9 Ni 4d 14 As 4d 4.86 .
9 Ni 4d 15 As 4d 5.07 .
9 Ni 4d 16 As 4d 3.28 .
9 Ni 4d 17 As 2b 1.36 .
9 Ni 4d 18 As 2b 3.36 .
10 Ni 4d 11 Ni 4d 3.84 .
10 Ni 4d 12 Ni 4d 3.84 .
10 Ni 4d 13 As 4d 3.60 .
10 Ni 4d 14 As 4d 3.60 .
10 Ni 4d 15 As 4d 6.06 .
10 Ni 4d 16 As 4d 1.89 .
10 Ni 4d 17 As 2b 1.89 .
10 Ni 4d 18 As 2b 3.18 .
11 Ni 4d 12 Ni 4d 2.68 .
11 Ni 4d 13 As 4d 1.36 .
11 Ni 4d 14 As 4d 3.28 .
11 Ni 4d 15 As 4d 3.36 .
11 Ni 4d 16 As 4d 4.86 .
11 Ni 4d 17 As 2b 2.20 .
11 Ni 4d 18 As 2b 5.07 .
12 Ni 4d 13 As 4d 3.28 .
12 Ni 4d 14 As 4d 1.36 .
12 Ni 4d 15 As 4d 3.36 .
12 Ni 4d 16 As 4d 2.20 .
12 Ni 4d 17 As 2b 4.86 .
12 Ni 4d 18 As 2b 5.07 .
13 As 4d 14 As 4d 3.32 .
13 As 4d 15 As 4d 3.89 .
13 As 4d 16 As 4d 5.45 .
13 As 4d 17 As 2b 2.56 .
13 As 4d 18 As 2b 4.64 .
14 As 4d 15 As 4d 3.89 .
14 As 4d 16 As 4d 2.56 .
14 As 4d 17 As 2b 5.45 .
14 As 4d 18 As 2b 4.64 .
15 As 4d 16 As 4d 4.64 .
15 As 4d 17 As 2b 4.64 .
15 As 4d 18 As 2b 5.45 .
16 As 4d 17 As 2b 3.32 .
16 As 4d 18 As 2b 3.89 .
17 As 2b 18 As 2b 3.89 .
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:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (10, 6, 18) 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-1080824
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