Material:

Fe2NiN2

ID:

MMD-2716

Explore database:

Compounds with the same formula: Fe2NiN2 (1 entry found)
Compounds with the same elements: Fe-Ni-N (9 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

59

Hermann-Mauguin

Pmmn

Hall

P 2 2ab -1ab

Point group

mmm

Structure data:

Normalized formula

Fe2NiN2

The number of formula units per unit cell

2

The total number of atoms per unit cell

10

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

2.7460

b (Å)

11.8263

c (Å)

2.8004

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

90.943

Density (g/cm3)

7.245

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

152.1 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: Fe2NiN2

1 entry found

Compounds with the same elements: Fe-Ni-N

9 entries found

Binary compounds in Fe-Ni system

17 entries found

Binary compounds in Fe-N system

38 entries found

Binary compounds in Ni-N system

10 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

3.68 μB/cell

Averaged magnetic moment

0.37 μB/atom

Magnetic polarization, Js = μ0Ms

0.47 T (= 374.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.56 MJ/m3 (= -0.32 meV/cell)

Magnetic anisotropy constant, Kb-c

0.04 MJ/m3 (= 0.02 meV/cell)

Magnetic anisotropy constant, Kb-a

0.60 MJ/m3 (= 0.34 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

1.80

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4e 0.500000 0.272384 0.819949 0.92 . .
2 Fe 4e 0.500000 0.272384 0.180051 0.92 . .
3 Fe 4e 0.000000 0.727616 0.680051 0.92 . .
4 Fe 4e 0.000000 0.727616 0.319949 0.92 . .
5 Ni 2a 0.500000 0.204788 0.500000 -0.11 . .
6 Ni 2a 0.000000 0.795212 0.000000 -0.11 . .
7 N 4e 0.500000 0.235463 0.345812 -0.01 . .
8 N 4e 0.500000 0.235463 0.654188 -0.01 . .
9 N 4e 0.000000 0.764537 0.154188 -0.01 . .
10 N 4e 0.000000 0.764537 0.845812 -0.01 . .
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 4e 2 Fe 4e 1.01 .
1 Fe 4e 3 Fe 4e 5.57 .
1 Fe 4e 4 Fe 4e 5.73 .
1 Fe 4e 5 Ni 2a 1.20 .
1 Fe 4e 6 Ni 2a 5.83 .
1 Fe 4e 7 N 4e 1.40 .
1 Fe 4e 8 N 4e 0.64 .
1 Fe 4e 9 N 4e 6.05 .
1 Fe 4e 10 N 4e 5.98 .
2 Fe 4e 3 Fe 4e 5.73 .
2 Fe 4e 4 Fe 4e 5.57 .
2 Fe 4e 5 Ni 2a 1.20 .
2 Fe 4e 6 Ni 2a 5.83 .
2 Fe 4e 7 N 4e 0.64 .
2 Fe 4e 8 N 4e 1.40 .
2 Fe 4e 9 N 4e 5.98 .
2 Fe 4e 10 N 4e 6.05 .
3 Fe 4e 4 Fe 4e 1.01 .
3 Fe 4e 5 Ni 2a 5.83 .
3 Fe 4e 6 Ni 2a 1.20 .
3 Fe 4e 7 N 4e 6.05 .
3 Fe 4e 8 N 4e 5.98 .
3 Fe 4e 9 N 4e 1.40 .
3 Fe 4e 10 N 4e 0.64 .
4 Fe 4e 5 Ni 2a 5.83 .
4 Fe 4e 6 Ni 2a 1.20 .
4 Fe 4e 7 N 4e 5.98 .
4 Fe 4e 8 N 4e 6.05 .
4 Fe 4e 9 N 4e 0.64 .
4 Fe 4e 10 N 4e 1.40 .
5 Ni 2a 6 Ni 2a 5.23 .
5 Ni 2a 7 N 4e 0.56 .
5 Ni 2a 8 N 4e 0.56 .
5 Ni 2a 9 N 4e 5.47 .
5 Ni 2a 10 N 4e 5.47 .
6 Ni 2a 7 N 4e 5.47 .
6 Ni 2a 8 N 4e 5.47 .
6 Ni 2a 9 N 4e 0.56 .
6 Ni 2a 10 N 4e 0.56 .
7 N 4e 8 N 4e 0.86 .
7 N 4e 9 N 4e 5.76 .
7 N 4e 10 N 4e 5.90 .
8 N 4e 9 N 4e 5.90 .
8 N 4e 10 N 4e 5.76 .
9 N 4e 10 N 4e 0.86 .
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) = (22, 22, 6) 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-1247015
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