Material:

FeCo4N

ID:

MMD-36

Explore database:

Compounds with the same formula: FeCo4N (10 entries found)
Compounds with the same elements: Fe-Co-N (272 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

tetragonal

Space group number

87

Hermann-Mauguin

I4/m

Hall

-I 4

Point group

4/m

Structure data:

Normalized formula

FeCo4N

The number of formula units per unit cell

2

The total number of atoms per unit cell

12

The number of inequivalent sites per unit cell

3

Structure search

AGA search

Lattice parameters:

a (Å)

5.7199

b (Å)

5.7199

c (Å)

3.7540

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

122.817

Density (g/cm3)

8.263

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

27.7 meV/atom

Formation energy above hull

72.0 meV/atom

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: FeCo4N

10 entries found

Compounds with the same elements: Fe-Co-N

272 entries found

Binary compounds in Fe-Co system

11 entries found

Binary compounds in Fe-N system

38 entries found

Binary compounds in Co-N system

183 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

15.36 μB/cell

Averaged magnetic moment

1.28 μB/atom

Magnetic polarization, Js = μ0Ms

1.46 T (= 1161.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-1.89 MJ/m3 (= -1.45 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

1.06

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 2a 0.000000 0.000000 0.000000 -0.01 . .
2 N 2a 0.500000 0.500000 0.500000 -0.01 . .
3 Co 8h 0.902460 0.686450 0.000000 1.39 . .
4 Co 8h 0.097540 0.313550 0.000000 1.39 . .
5 Co 8h 0.313550 0.902460 0.000000 1.39 . .
6 Co 8h 0.686450 0.097540 0.000000 1.39 . .
7 Co 8h 0.402460 0.186450 0.500000 1.39 . .
8 Co 8h 0.597540 0.813550 0.500000 1.39 . .
9 Co 8h 0.813550 0.402460 0.500000 1.39 . .
10 Co 8h 0.186450 0.597540 0.500000 1.39 . .
11 Fe 2b 0.000000 0.000000 0.500000 1.96 . .
12 Fe 2b 0.500000 0.500000 0.000000 1.96 . .
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 N 2a 2 N 2a 4.46 .
1 N 2a 3 Co 8h 1.88 .
1 N 2a 4 Co 8h 1.88 .
1 N 2a 5 Co 8h 1.88 .
1 N 2a 6 Co 8h 1.88 .
1 N 2a 7 Co 8h 3.16 .
1 N 2a 8 Co 8h 3.16 .
1 N 2a 9 Co 8h 3.16 .
1 N 2a 10 Co 8h 3.16 .
1 N 2a 11 Fe 2b 1.88 .
1 N 2a 12 Fe 2b 4.04 .
2 N 2a 3 Co 8h 3.16 .
2 N 2a 4 Co 8h 3.16 .
2 N 2a 5 Co 8h 3.16 .
2 N 2a 6 Co 8h 3.16 .
2 N 2a 7 Co 8h 1.88 .
2 N 2a 8 Co 8h 1.88 .
2 N 2a 9 Co 8h 1.88 .
2 N 2a 10 Co 8h 1.88 .
2 N 2a 11 Fe 2b 4.04 .
2 N 2a 12 Fe 2b 1.88 .
3 Co 8h 4 Co 8h 2.41 .
3 Co 8h 5 Co 8h 2.66 .
3 Co 8h 6 Co 8h 2.66 .
3 Co 8h 7 Co 8h 4.46 .
3 Co 8h 8 Co 8h 2.66 .
3 Co 8h 9 Co 8h 2.53 .
3 Co 8h 10 Co 8h 2.53 .
3 Co 8h 11 Fe 2b 2.66 .
3 Co 8h 12 Fe 2b 2.54 .
4 Co 8h 5 Co 8h 2.66 .
4 Co 8h 6 Co 8h 2.66 .
4 Co 8h 7 Co 8h 2.66 .
4 Co 8h 8 Co 8h 4.46 .
4 Co 8h 9 Co 8h 2.53 .
4 Co 8h 10 Co 8h 2.53 .
4 Co 8h 11 Fe 2b 2.66 .
4 Co 8h 12 Fe 2b 2.54 .
5 Co 8h 6 Co 8h 2.41 .
5 Co 8h 7 Co 8h 2.53 .
5 Co 8h 8 Co 8h 2.53 .
5 Co 8h 9 Co 8h 4.46 .
5 Co 8h 10 Co 8h 2.66 .
5 Co 8h 11 Fe 2b 2.66 .
5 Co 8h 12 Fe 2b 2.54 .
6 Co 8h 7 Co 8h 2.53 .
6 Co 8h 8 Co 8h 2.53 .
6 Co 8h 9 Co 8h 2.66 .
6 Co 8h 10 Co 8h 4.46 .
6 Co 8h 11 Fe 2b 2.66 .
6 Co 8h 12 Fe 2b 2.54 .
7 Co 8h 8 Co 8h 2.41 .
7 Co 8h 9 Co 8h 2.66 .
7 Co 8h 10 Co 8h 2.66 .
7 Co 8h 11 Fe 2b 2.54 .
7 Co 8h 12 Fe 2b 2.66 .
8 Co 8h 9 Co 8h 2.66 .
8 Co 8h 10 Co 8h 2.66 .
8 Co 8h 11 Fe 2b 2.54 .
8 Co 8h 12 Fe 2b 2.66 .
9 Co 8h 10 Co 8h 2.41 .
9 Co 8h 11 Fe 2b 2.54 .
9 Co 8h 12 Fe 2b 2.66 .
10 Co 8h 11 Fe 2b 2.54 .
10 Co 8h 12 Fe 2b 2.66 .
11 Fe 2b 12 Fe 2b 4.46 .
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:

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, 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

Phys. Rev. B 94, 224424 (2016). DOI: 10.1103/PhysRevB.94.224424
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: