Material:

Fe4Co3N

ID:

MMD-70

Explore database:

Compounds with the same formula: Fe4Co3N (7 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

Fe4Co3N

The number of formula units per unit cell

2

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

16

Structure search

AGA search

Lattice parameters:

a (Å)

3.8191

b (Å)

3.8252

c (Å)

12.0240

α (deg.)

90.000

β (deg.)

99.076

γ (deg.)

90.000

Volume (Å3)

173.456

Density (g/cm3)

7.930

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-17.1 meV/atom

Formation energy above hull

67.4 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe4Co3N

7 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

28.88 μB/cell

Averaged magnetic moment

1.80 μB/atom

Magnetic polarization, Js = μ0Ms

1.94 T (= 1543.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.51 MJ/m3 (= 1.63 meV/cell)

Magnetic anisotropy constant, Kb-c

1.52 MJ/m3 (= 1.64 meV/cell)

Magnetic anisotropy constant, Kb-a

0.01 MJ/m3 (= 0.01 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.71

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 0.02 . .
2 N 1a 0.844100 0.000000 0.688750 0.03 . .
3 Co 1a 0.203410 0.000000 0.405400 1.68 . .
4 Co 1b 0.703430 0.500000 0.405120 1.71 . .
5 Co 1a 0.766330 0.000000 0.532190 1.36 . .
6 Co 1b 0.575400 0.500000 0.150260 1.72 . .
7 Co 1a 0.917950 0.000000 0.844540 1.06 . .
8 Co 1a 0.079110 0.000000 0.156860 1.33 . .
9 Fe 1b 0.420090 0.500000 0.842800 2.74 . .
10 Fe 1b 0.270290 0.500000 0.539240 2.61 . .
11 Fe 1b 0.139890 0.500000 0.278470 2.53 . .
12 Fe 1a 0.500830 0.000000 0.001660 2.10 . .
13 Fe 1a 0.344340 0.000000 0.689600 2.01 . .
14 Fe 1b 0.001930 0.500000 0.001490 2.11 . .
15 Fe 1a 0.640000 0.000000 0.278560 2.50 . .
16 Fe 1b 0.844930 0.500000 0.689600 2.02 . .
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 3.70 .
1 N 1a 3 Co 1a 4.81 .
1 N 1a 4 Co 1b 5.51 .
1 N 1a 5 Co 1a 5.55 .
1 N 1a 6 Co 1b 3.24 .
1 N 1a 7 Co 1a 1.85 .
1 N 1a 8 Co 1a 1.86 .
1 N 1a 9 Fe 1b 3.28 .
1 N 1a 10 Fe 1b 6.10 .
1 N 1a 11 Fe 1b 3.82 .
1 N 1a 12 Fe 1a 1.91 .
1 N 1a 13 Fe 1a 4.15 .
1 N 1a 14 Fe 1b 1.91 .
1 N 1a 15 Fe 1a 3.82 .
1 N 1a 16 Fe 1b 4.15 .
2 N 1a 3 Co 1a 3.87 .
2 N 1a 4 Co 1b 3.87 .
2 N 1a 5 Co 1a 1.86 .
2 N 1a 6 Co 1b 6.11 .
2 N 1a 7 Co 1a 1.85 .
2 N 1a 8 Co 1a 5.56 .
2 N 1a 9 Fe 1b 3.26 .
2 N 1a 10 Fe 1b 3.23 .
2 N 1a 11 Fe 1b 5.57 .
2 N 1a 12 Fe 1a 4.17 .
2 N 1a 13 Fe 1a 1.91 .
2 N 1a 14 Fe 1b 4.18 .
2 N 1a 15 Fe 1a 4.87 .
2 N 1a 16 Fe 1b 1.91 .
3 Co 1a 4 Co 1b 2.70 .
3 Co 1a 5 Co 1a 2.43 .
3 Co 1a 6 Co 1b 4.06 .
3 Co 1a 7 Co 1a 5.55 .
3 Co 1a 8 Co 1a 2.95 .
3 Co 1a 9 Fe 1b 5.53 .
3 Co 1a 10 Fe 1b 2.49 .
3 Co 1a 11 Fe 1b 2.44 .
3 Co 1a 12 Fe 1a 5.16 .
3 Co 1a 13 Fe 1a 3.37 .
3 Co 1a 14 Fe 1b 5.16 .
3 Co 1a 15 Fe 1a 2.43 .
3 Co 1a 16 Fe 1b 4.32 .
4 Co 1b 5 Co 1a 2.44 .
4 Co 1b 6 Co 1b 3.03 .
4 Co 1b 7 Co 1a 5.56 .
4 Co 1b 8 Co 1a 4.00 .
4 Co 1b 9 Fe 1b 5.54 .
4 Co 1b 10 Fe 1b 2.49 .
4 Co 1b 11 Fe 1b 2.43 .
4 Co 1b 12 Fe 1a 5.16 .
4 Co 1b 13 Fe 1a 4.33 .
4 Co 1b 14 Fe 1b 5.16 .
4 Co 1b 15 Fe 1a 2.43 .
4 Co 1b 16 Fe 1b 3.38 .
5 Co 1a 6 Co 1b 4.92 .
5 Co 1a 7 Co 1a 3.71 .
5 Co 1a 8 Co 1a 4.85 .
5 Co 1a 9 Fe 1b 4.57 .
5 Co 1a 10 Fe 1b 2.70 .
5 Co 1a 11 Fe 1b 4.05 .
5 Co 1a 12 Fe 1a 5.89 .
5 Co 1a 13 Fe 1a 2.67 .
5 Co 1a 14 Fe 1b 5.89 .
5 Co 1a 15 Fe 1a 3.01 .
5 Co 1a 16 Fe 1b 2.67 .
6 Co 1b 7 Co 1a 4.52 .
6 Co 1b 8 Co 1a 2.70 .
6 Co 1b 9 Fe 1b 3.65 .
6 Co 1b 10 Fe 1b 5.00 .
6 Co 1b 11 Fe 1b 2.44 .
6 Co 1b 12 Fe 1a 2.60 .
6 Co 1b 13 Fe 1a 5.79 .
6 Co 1b 14 Fe 1b 2.60 .
6 Co 1b 15 Fe 1a 2.45 .
6 Co 1b 16 Fe 1b 5.79 .
7 Co 1a 8 Co 1a 3.71 .
7 Co 1a 9 Fe 1b 2.69 .
7 Co 1a 10 Fe 1b 4.52 .
7 Co 1a 11 Fe 1b 5.50 .
7 Co 1a 12 Fe 1a 2.66 .
7 Co 1a 13 Fe 1a 2.64 .
7 Co 1a 14 Fe 1b 2.67 .
7 Co 1a 15 Fe 1a 5.49 .
7 Co 1a 16 Fe 1b 2.65 .
8 Co 1a 9 Fe 1b 4.60 .
8 Co 1a 10 Fe 1b 4.93 .
8 Co 1a 11 Fe 1b 2.40 .
8 Co 1a 12 Fe 1a 2.65 .
8 Co 1a 13 Fe 1a 5.86 .
8 Co 1a 14 Fe 1b 2.66 .
8 Co 1a 15 Fe 1a 2.39 .
8 Co 1a 16 Fe 1b 5.87 .
9 Fe 1b 10 Fe 1b 3.60 .
9 Fe 1b 11 Fe 1b 5.51 .
9 Fe 1b 12 Fe 1a 2.69 .
9 Fe 1b 13 Fe 1a 2.64 .
9 Fe 1b 14 Fe 1b 2.67 .
9 Fe 1b 15 Fe 1a 5.52 .
9 Fe 1b 16 Fe 1b 2.63 .
10 Fe 1b 11 Fe 1b 3.10 .
10 Fe 1b 12 Fe 1a 5.81 .
10 Fe 1b 13 Fe 1a 2.62 .
10 Fe 1b 14 Fe 1b 5.81 .
10 Fe 1b 15 Fe 1a 4.11 .
10 Fe 1b 16 Fe 1b 2.61 .
11 Fe 1b 12 Fe 1a 4.25 .
11 Fe 1b 13 Fe 1a 5.24 .
11 Fe 1b 14 Fe 1b 3.29 .
11 Fe 1b 15 Fe 1a 2.70 .
11 Fe 1b 16 Fe 1b 5.24 .
12 Fe 1a 13 Fe 1a 3.71 .
12 Fe 1a 14 Fe 1b 2.70 .
12 Fe 1a 15 Fe 1a 3.29 .
12 Fe 1a 16 Fe 1b 4.58 .
13 Fe 1a 14 Fe 1b 4.58 .
13 Fe 1a 15 Fe 1a 5.24 .
13 Fe 1a 16 Fe 1b 2.70 .
14 Fe 1b 15 Fe 1a 4.26 .
14 Fe 1b 16 Fe 1b 3.70 .
15 Fe 1a 16 Fe 1b 5.24 .
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, 4) 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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