Material:

Fe(NiN)3

ID:

MMD-2673

Explore database:

Compounds with the same formula: Fe(NiN)3 (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

hexagonal

Space group number

194

Hermann-Mauguin

P6_3/mmc

Hall

-P 6c 2c

Point group

6/mmm

Structure data:

Normalized formula

Fe(NiN)3

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

6.8081

b (Å)

6.8081

c (Å)

3.7299

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

149.720

Density (g/cm3)

6.077

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

270.0 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: Fe(NiN)3

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

2.37 μB/cell

Averaged magnetic moment

0.17 μB/atom

Magnetic polarization, Js = μ0Ms

0.18 T (= 143.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.41 MJ/m3 (= 0.38 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

3.88

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2c 0.666667 0.333333 0.750000 0.90 . .
2 Fe 2c 0.333333 0.666667 0.250000 0.90 . .
3 Ni 6h 0.851561 0.703123 0.250000 0.03 . .
4 Ni 6h 0.851561 0.148439 0.250000 0.03 . .
5 Ni 6h 0.296877 0.148439 0.250000 0.03 . .
6 Ni 6h 0.148439 0.296877 0.750000 0.03 . .
7 Ni 6h 0.148439 0.851561 0.750000 0.03 . .
8 Ni 6h 0.703123 0.851561 0.750000 0.03 . .
9 N 6h 0.813785 0.627569 0.750000 0.01 . .
10 N 6h 0.813785 0.186215 0.750000 0.01 . .
11 N 6h 0.372431 0.186215 0.750000 0.01 . .
12 N 6h 0.186215 0.372431 0.250000 0.01 . .
13 N 6h 0.186215 0.813785 0.250000 0.01 . .
14 N 6h 0.627569 0.813785 0.250000 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 2c 2 Fe 2c 4.35 .
1 Fe 2c 3 Ni 6h 2.87 .
1 Fe 2c 4 Ni 6h 2.87 .
1 Fe 2c 5 Ni 6h 2.87 .
1 Fe 2c 6 Ni 6h 3.41 .
1 Fe 2c 7 Ni 6h 3.41 .
1 Fe 2c 8 Ni 6h 3.41 .
1 Fe 2c 9 N 6h 1.73 .
1 Fe 2c 10 N 6h 1.73 .
1 Fe 2c 11 N 6h 1.73 .
1 Fe 2c 12 N 6h 3.89 .
1 Fe 2c 13 N 6h 3.89 .
1 Fe 2c 14 N 6h 3.89 .
2 Fe 2c 3 Ni 6h 3.41 .
2 Fe 2c 4 Ni 6h 3.41 .
2 Fe 2c 5 Ni 6h 3.41 .
2 Fe 2c 6 Ni 6h 2.87 .
2 Fe 2c 7 Ni 6h 2.87 .
2 Fe 2c 8 Ni 6h 2.87 .
2 Fe 2c 9 N 6h 3.89 .
2 Fe 2c 10 N 6h 3.89 .
2 Fe 2c 11 N 6h 3.89 .
2 Fe 2c 12 N 6h 1.73 .
2 Fe 2c 13 N 6h 1.73 .
2 Fe 2c 14 N 6h 1.73 .
3 Ni 6h 4 Ni 6h 3.03 .
3 Ni 6h 5 Ni 6h 3.03 .
3 Ni 6h 6 Ni 6h 3.97 .
3 Ni 6h 7 Ni 6h 2.56 .
3 Ni 6h 8 Ni 6h 2.56 .
3 Ni 6h 9 N 6h 1.92 .
3 Ni 6h 10 N 6h 3.88 .
3 Ni 6h 11 N 6h 3.88 .
3 Ni 6h 12 N 6h 3.92 .
3 Ni 6h 13 N 6h 2.01 .
3 Ni 6h 14 N 6h 2.01 .
4 Ni 6h 5 Ni 6h 3.03 .
4 Ni 6h 6 Ni 6h 2.56 .
4 Ni 6h 7 Ni 6h 3.97 .
4 Ni 6h 8 Ni 6h 2.56 .
4 Ni 6h 9 N 6h 3.88 .
4 Ni 6h 10 N 6h 1.92 .
4 Ni 6h 11 N 6h 3.88 .
4 Ni 6h 12 N 6h 2.01 .
4 Ni 6h 13 N 6h 3.92 .
4 Ni 6h 14 N 6h 2.01 .
5 Ni 6h 6 Ni 6h 2.56 .
5 Ni 6h 7 Ni 6h 2.56 .
5 Ni 6h 8 Ni 6h 3.97 .
5 Ni 6h 9 N 6h 3.88 .
5 Ni 6h 10 N 6h 3.88 .
5 Ni 6h 11 N 6h 1.92 .
5 Ni 6h 12 N 6h 2.01 .
5 Ni 6h 13 N 6h 2.01 .
5 Ni 6h 14 N 6h 3.92 .
6 Ni 6h 7 Ni 6h 3.03 .
6 Ni 6h 8 Ni 6h 3.03 .
6 Ni 6h 9 N 6h 3.92 .
6 Ni 6h 10 N 6h 2.01 .
6 Ni 6h 11 N 6h 2.01 .
6 Ni 6h 12 N 6h 1.92 .
6 Ni 6h 13 N 6h 3.88 .
6 Ni 6h 14 N 6h 3.88 .
7 Ni 6h 8 Ni 6h 3.03 .
7 Ni 6h 9 N 6h 2.01 .
7 Ni 6h 10 N 6h 3.92 .
7 Ni 6h 11 N 6h 2.01 .
7 Ni 6h 12 N 6h 3.88 .
7 Ni 6h 13 N 6h 1.92 .
7 Ni 6h 14 N 6h 3.88 .
8 Ni 6h 9 N 6h 2.01 .
8 Ni 6h 10 N 6h 2.01 .
8 Ni 6h 11 N 6h 3.92 .
8 Ni 6h 12 N 6h 3.88 .
8 Ni 6h 13 N 6h 3.88 .
8 Ni 6h 14 N 6h 1.92 .
9 N 6h 10 N 6h 3.00 .
9 N 6h 11 N 6h 3.00 .
9 N 6h 12 N 6h 4.16 .
9 N 6h 13 N 6h 2.88 .
9 N 6h 14 N 6h 2.88 .
10 N 6h 11 N 6h 3.00 .
10 N 6h 12 N 6h 2.88 .
10 N 6h 13 N 6h 4.16 .
10 N 6h 14 N 6h 2.88 .
11 N 6h 12 N 6h 2.88 .
11 N 6h 13 N 6h 2.88 .
11 N 6h 14 N 6h 4.16 .
12 N 6h 13 N 6h 3.00 .
12 N 6h 14 N 6h 3.00 .
13 N 6h 14 N 6h 3.00 .
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) = (10, 10, 16) 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-1245580
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: