Material:

Fe5NiN4

ID:

MMD-2721

Explore database:

Compounds with the same formula: Fe5NiN4 (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

Fe5NiN4

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

5

Structure search

MP

Lattice parameters:

a (Å)

5.6841

b (Å)

7.0403

c (Å)

4.6573

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

186.374

Density (g/cm3)

7.020

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

130.2 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: Fe5NiN4

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

0.01 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 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 8g 0.747707 0.237939 0.308984 -0.00 . .
2 Fe 8g 0.747707 0.237939 0.691016 -0.00 . .
3 Fe 8g 0.747707 0.762061 0.308984 -0.00 . .
4 Fe 8g 0.747707 0.762061 0.691016 -0.00 . .
5 Fe 8g 0.252293 0.262061 0.191016 -0.00 . .
6 Fe 8g 0.252293 0.262061 0.808984 -0.00 . .
7 Fe 8g 0.252293 0.737939 0.191016 -0.00 . .
8 Fe 8g 0.252293 0.737939 0.808984 -0.00 . .
9 Fe 2a 0.288234 0.500000 0.500000 -0.00 . .
10 Fe 2a 0.711766 0.000000 0.000000 -0.00 . .
11 Ni 2b 0.251879 0.000000 0.500000 -0.00 . .
12 Ni 2b 0.748121 0.500000 0.000000 -0.00 . .
13 N 4e 0.007217 0.732700 0.500000 0.00 . .
14 N 4e 0.007217 0.267300 0.500000 0.00 . .
15 N 4e 0.992783 0.767300 0.000000 0.00 . .
16 N 4e 0.992783 0.232700 0.000000 0.00 . .
17 N 4f 0.511790 0.500000 0.273836 0.00 . .
18 N 4f 0.511790 0.500000 0.726164 0.00 . .
19 N 4f 0.488210 0.000000 0.226164 0.00 . .
20 N 4f 0.488210 0.000000 0.773836 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 Fe 8g 2 Fe 8g 1.78 .
1 Fe 8g 3 Fe 8g 3.35 .
1 Fe 8g 4 Fe 8g 3.79 .
1 Fe 8g 5 Fe 8g 2.87 .
1 Fe 8g 6 Fe 8g 3.66 .
1 Fe 8g 7 Fe 8g 4.54 .
1 Fe 8g 8 Fe 8g 5.07 .
1 Fe 8g 9 Fe 2a 3.32 .
1 Fe 8g 10 Fe 2a 2.22 .
1 Fe 8g 11 Ni 2b 3.40 .
1 Fe 8g 12 Ni 2b 2.34 .
1 Fe 8g 13 N 4e 3.89 .
1 Fe 8g 14 N 4e 1.73 .
1 Fe 8g 15 N 4e 3.87 .
1 Fe 8g 16 N 4e 2.00 .
1 Fe 8g 17 N 4f 2.29 .
1 Fe 8g 18 N 4f 3.00 .
1 Fe 8g 19 N 4f 2.27 .
1 Fe 8g 20 N 4f 3.11 .
2 Fe 8g 3 Fe 8g 3.79 .
2 Fe 8g 4 Fe 8g 3.35 .
2 Fe 8g 5 Fe 8g 3.66 .
2 Fe 8g 6 Fe 8g 2.87 .
2 Fe 8g 7 Fe 8g 5.07 .
2 Fe 8g 8 Fe 8g 4.54 .
2 Fe 8g 9 Fe 2a 3.32 .
2 Fe 8g 10 Fe 2a 2.22 .
2 Fe 8g 11 Ni 2b 3.40 .
2 Fe 8g 12 Ni 2b 2.34 .
2 Fe 8g 13 N 4e 3.89 .
2 Fe 8g 14 N 4e 1.73 .
2 Fe 8g 15 N 4e 3.87 .
2 Fe 8g 16 N 4e 2.00 .
2 Fe 8g 17 N 4f 3.00 .
2 Fe 8g 18 N 4f 2.29 .
2 Fe 8g 19 N 4f 3.11 .
2 Fe 8g 20 N 4f 2.27 .
3 Fe 8g 4 Fe 8g 1.78 .
3 Fe 8g 5 Fe 8g 4.54 .
3 Fe 8g 6 Fe 8g 5.07 .
3 Fe 8g 7 Fe 8g 2.87 .
3 Fe 8g 8 Fe 8g 3.66 .
3 Fe 8g 9 Fe 2a 3.32 .
3 Fe 8g 10 Fe 2a 2.22 .
3 Fe 8g 11 Ni 2b 3.40 .
3 Fe 8g 12 Ni 2b 2.34 .
3 Fe 8g 13 N 4e 1.73 .
3 Fe 8g 14 N 4e 3.89 .
3 Fe 8g 15 N 4e 2.00 .
3 Fe 8g 16 N 4e 3.87 .
3 Fe 8g 17 N 4f 2.29 .
3 Fe 8g 18 N 4f 3.00 .
3 Fe 8g 19 N 4f 2.27 .
3 Fe 8g 20 N 4f 3.11 .
4 Fe 8g 5 Fe 8g 5.07 .
4 Fe 8g 6 Fe 8g 4.54 .
4 Fe 8g 7 Fe 8g 3.66 .
4 Fe 8g 8 Fe 8g 2.87 .
4 Fe 8g 9 Fe 2a 3.32 .
4 Fe 8g 10 Fe 2a 2.22 .
4 Fe 8g 11 Ni 2b 3.40 .
4 Fe 8g 12 Ni 2b 2.34 .
4 Fe 8g 13 N 4e 1.73 .
4 Fe 8g 14 N 4e 3.89 .
4 Fe 8g 15 N 4e 2.00 .
4 Fe 8g 16 N 4e 3.87 .
4 Fe 8g 17 N 4f 3.00 .
4 Fe 8g 18 N 4f 2.29 .
4 Fe 8g 19 N 4f 3.11 .
4 Fe 8g 20 N 4f 2.27 .
5 Fe 8g 6 Fe 8g 1.78 .
5 Fe 8g 7 Fe 8g 3.35 .
5 Fe 8g 8 Fe 8g 3.79 .
5 Fe 8g 9 Fe 2a 2.22 .
5 Fe 8g 10 Fe 2a 3.32 .
5 Fe 8g 11 Ni 2b 2.34 .
5 Fe 8g 12 Ni 2b 3.40 .
5 Fe 8g 13 N 4e 3.87 .
5 Fe 8g 14 N 4e 2.00 .
5 Fe 8g 15 N 4e 3.89 .
5 Fe 8g 16 N 4e 1.73 .
5 Fe 8g 17 N 4f 2.27 .
5 Fe 8g 18 N 4f 3.11 .
5 Fe 8g 19 N 4f 2.29 .
5 Fe 8g 20 N 4f 3.00 .
6 Fe 8g 7 Fe 8g 3.79 .
6 Fe 8g 8 Fe 8g 3.35 .
6 Fe 8g 9 Fe 2a 2.22 .
6 Fe 8g 10 Fe 2a 3.32 .
6 Fe 8g 11 Ni 2b 2.34 .
6 Fe 8g 12 Ni 2b 3.40 .
6 Fe 8g 13 N 4e 3.87 .
6 Fe 8g 14 N 4e 2.00 .
6 Fe 8g 15 N 4e 3.89 .
6 Fe 8g 16 N 4e 1.73 .
6 Fe 8g 17 N 4f 3.11 .
6 Fe 8g 18 N 4f 2.27 .
6 Fe 8g 19 N 4f 3.00 .
6 Fe 8g 20 N 4f 2.29 .
7 Fe 8g 8 Fe 8g 1.78 .
7 Fe 8g 9 Fe 2a 2.22 .
7 Fe 8g 10 Fe 2a 3.32 .
7 Fe 8g 11 Ni 2b 2.34 .
7 Fe 8g 12 Ni 2b 3.40 .
7 Fe 8g 13 N 4e 2.00 .
7 Fe 8g 14 N 4e 3.87 .
7 Fe 8g 15 N 4e 1.73 .
7 Fe 8g 16 N 4e 3.89 .
7 Fe 8g 17 N 4f 2.27 .
7 Fe 8g 18 N 4f 3.11 .
7 Fe 8g 19 N 4f 2.29 .
7 Fe 8g 20 N 4f 3.00 .
8 Fe 8g 9 Fe 2a 2.22 .
8 Fe 8g 10 Fe 2a 3.32 .
8 Fe 8g 11 Ni 2b 2.34 .
8 Fe 8g 12 Ni 2b 3.40 .
8 Fe 8g 13 N 4e 2.00 .
8 Fe 8g 14 N 4e 3.87 .
8 Fe 8g 15 N 4e 1.73 .
8 Fe 8g 16 N 4e 3.89 .
8 Fe 8g 17 N 4f 3.11 .
8 Fe 8g 18 N 4f 2.27 .
8 Fe 8g 19 N 4f 3.00 .
8 Fe 8g 20 N 4f 2.29 .
9 Fe 2a 10 Fe 2a 4.86 .
9 Fe 2a 11 Ni 2b 3.53 .
9 Fe 2a 12 Ni 2b 3.50 .
9 Fe 2a 13 N 4e 2.29 .
9 Fe 2a 14 N 4e 2.29 .
9 Fe 2a 15 N 4e 3.43 .
9 Fe 2a 16 N 4e 3.43 .
9 Fe 2a 17 N 4f 1.65 .
9 Fe 2a 18 N 4f 1.65 .
9 Fe 2a 19 N 4f 3.91 .
9 Fe 2a 20 N 4f 3.91 .
10 Fe 2a 11 Ni 2b 3.50 .
10 Fe 2a 12 Ni 2b 3.53 .
10 Fe 2a 13 N 4e 3.43 .
10 Fe 2a 14 N 4e 3.43 .
10 Fe 2a 15 N 4e 2.29 .
10 Fe 2a 16 N 4e 2.29 .
10 Fe 2a 17 N 4f 3.91 .
10 Fe 2a 18 N 4f 3.91 .
10 Fe 2a 19 N 4f 1.65 .
10 Fe 2a 20 N 4f 1.65 .
11 Ni 2b 12 Ni 2b 5.08 .
11 Ni 2b 13 N 4e 2.34 .
11 Ni 2b 14 N 4e 2.34 .
11 Ni 2b 15 N 4e 3.21 .
11 Ni 2b 16 N 4e 3.21 .
11 Ni 2b 17 N 4f 3.96 .
11 Ni 2b 18 N 4f 3.96 .
11 Ni 2b 19 N 4f 1.85 .
11 Ni 2b 20 N 4f 1.85 .
12 Ni 2b 13 N 4e 3.21 .
12 Ni 2b 14 N 4e 3.21 .
12 Ni 2b 15 N 4e 2.34 .
12 Ni 2b 16 N 4e 2.34 .
12 Ni 2b 17 N 4f 1.85 .
12 Ni 2b 18 N 4f 1.85 .
12 Ni 2b 19 N 4f 3.96 .
12 Ni 2b 20 N 4f 3.96 .
13 N 4e 14 N 4e 3.28 .
13 N 4e 15 N 4e 2.34 .
13 N 4e 16 N 4e 4.22 .
13 N 4e 17 N 4f 3.42 .
13 N 4e 18 N 4f 3.42 .
13 N 4e 19 N 4f 3.56 .
13 N 4e 20 N 4f 3.56 .
14 N 4e 15 N 4e 4.22 .
14 N 4e 16 N 4e 2.34 .
14 N 4e 17 N 4f 3.42 .
14 N 4e 18 N 4f 3.42 .
14 N 4e 19 N 4f 3.56 .
14 N 4e 20 N 4f 3.56 .
15 N 4e 16 N 4e 3.28 .
15 N 4e 17 N 4f 3.56 .
15 N 4e 18 N 4f 3.56 .
15 N 4e 19 N 4f 3.42 .
15 N 4e 20 N 4f 3.42 .
16 N 4e 17 N 4f 3.56 .
16 N 4e 18 N 4f 3.56 .
16 N 4e 19 N 4f 3.42 .
16 N 4e 20 N 4f 3.42 .
17 N 4f 18 N 4f 2.11 .
17 N 4f 19 N 4f 3.53 .
17 N 4f 20 N 4f 4.22 .
18 N 4f 19 N 4f 4.22 .
18 N 4f 20 N 4f 3.53 .
19 N 4f 20 N 4f 2.11 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1247266
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: