Material:

Fe4CoN

ID:

MMD-46

Explore database:

Compounds with the same formula: Fe4CoN (11 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

orthorhombic

Space group number

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

Fe4CoN

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

12

Structure search

AGA search

Lattice parameters:

a (Å)

3.8480

b (Å)

3.8459

c (Å)

8.9341

α (deg.)

90.000

β (deg.)

102.111

γ (deg.)

90.000

Volume (Å3)

129.273

Density (g/cm3)

7.613

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-13.9 meV/atom

Formation energy above hull

64.2 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe4CoN

11 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

21.92 μB/cell

Averaged magnetic moment

1.83 μB/atom

Magnetic polarization, Js = μ0Ms

1.98 T (= 1575.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.89 MJ/m3 (= 0.72 meV/cell)

Magnetic anisotropy constant, Kb-c

0.88 MJ/m3 (= 0.71 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.01 MJ/m3 (= -0.01 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.54

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 1a 0.000000 0.000000 0.000000 0.01 . .
2 N 1a 0.209300 0.000000 0.421220 0.03 . .
3 Co 1a 0.317710 0.000000 0.633710 1.34 . .
4 Co 1a 0.103940 0.000000 0.210730 1.09 . .
5 Fe 1b 0.604750 0.500000 0.210890 2.71 . .
6 Fe 1b 0.000020 0.500000 0.002480 2.08 . .
7 Fe 1b 0.210460 0.500000 0.421000 2.08 . .
8 Fe 1b 0.400550 0.500000 0.805670 2.57 . .
9 Fe 1a 0.709700 0.000000 0.421330 2.03 . .
10 Fe 1a 0.502080 0.000000 0.004780 2.02 . .
11 Fe 1a 0.890480 0.000000 0.786590 1.97 . .
12 Fe 1b 0.806460 0.500000 0.613340 2.48 . .
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 1a 2 N 1a 3.68 .
1 N 1a 3 Co 1a 3.73 .
1 N 1a 4 Co 1a 1.84 .
1 N 1a 5 Fe 1b 3.28 .
1 N 1a 6 Fe 1b 1.92 .
1 N 1a 7 Fe 1b 4.15 .
1 N 1a 8 Fe 1b 3.20 .
1 N 1a 9 Fe 1a 4.15 .
1 N 1a 10 Fe 1a 1.92 .
1 N 1a 11 Fe 1a 1.86 .
1 N 1a 12 Fe 1b 3.89 .
2 N 1a 3 Co 1a 1.86 .
2 N 1a 4 Co 1a 1.84 .
2 N 1a 5 Fe 1b 3.28 .
2 N 1a 6 Fe 1b 4.13 .
2 N 1a 7 Fe 1b 1.92 .
2 N 1a 8 Fe 1b 3.87 .
2 N 1a 9 Fe 1a 1.92 .
2 N 1a 10 Fe 1a 4.11 .
2 N 1a 11 Fe 1a 3.72 .
2 N 1a 12 Fe 1b 3.19 .
3 Co 1a 4 Co 1a 3.69 .
3 Co 1a 5 Fe 1b 4.58 .
3 Co 1a 6 Fe 1b 4.21 .
3 Co 1a 7 Fe 1b 2.67 .
3 Co 1a 8 Fe 1b 2.44 .
3 Co 1a 9 Fe 1a 2.66 .
3 Co 1a 10 Fe 1a 3.24 .
3 Co 1a 11 Fe 1a 2.34 .
3 Co 1a 12 Fe 1b 2.72 .
4 Co 1a 5 Fe 1b 2.72 .
4 Co 1a 6 Fe 1b 2.65 .
4 Co 1a 7 Fe 1b 2.66 .
4 Co 1a 8 Fe 1b 4.45 .
4 Co 1a 9 Fe 1a 2.65 .
4 Co 1a 10 Fe 1a 2.63 .
4 Co 1a 11 Fe 1a 3.71 .
4 Co 1a 12 Fe 1b 4.44 .
5 Fe 1b 6 Fe 1b 2.64 .
5 Fe 1b 7 Fe 1b 2.65 .
5 Fe 1b 8 Fe 1b 3.54 .
5 Fe 1b 9 Fe 1a 2.66 .
5 Fe 1b 10 Fe 1a 2.63 .
5 Fe 1b 11 Fe 1a 4.59 .
5 Fe 1b 12 Fe 1b 3.52 .
6 Fe 1b 7 Fe 1b 3.66 .
6 Fe 1b 8 Fe 1b 2.57 .
6 Fe 1b 9 Fe 1a 4.55 .
6 Fe 1b 10 Fe 1a 2.72 .
6 Fe 1b 11 Fe 1a 2.69 .
6 Fe 1b 12 Fe 1b 3.40 .
7 Fe 1b 8 Fe 1b 3.36 .
7 Fe 1b 9 Fe 1a 2.72 .
7 Fe 1b 10 Fe 1a 4.53 .
7 Fe 1b 11 Fe 1a 4.19 .
7 Fe 1b 12 Fe 1b 2.55 .
8 Fe 1b 9 Fe 1a 4.31 .
8 Fe 1b 10 Fe 1a 2.59 .
8 Fe 1b 11 Fe 1a 2.72 .
8 Fe 1b 12 Fe 1b 2.55 .
9 Fe 1a 10 Fe 1a 3.64 .
9 Fe 1a 11 Fe 1a 3.19 .
9 Fe 1a 12 Fe 1b 2.55 .
10 Fe 1a 11 Fe 1a 2.69 .
10 Fe 1a 12 Fe 1b 4.36 .
11 Fe 1a 12 Fe 1b 2.45 .
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) = (14, 14, 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

Phys. Rev. B 94, 224424 (2016). DOI: 10.1103/PhysRevB.94.224424
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