Material:

Fe3Co3N

ID:

MMD-454

Explore database:

Compounds with the same formula: Fe3Co3N (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

tetragonal

Space group number

115

Hermann-Mauguin

P-4m2

Hall

P -4 -2

Point group

-42m

Structure data:

Normalized formula

Fe3Co3N

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

8

Structure search

AGA search

Lattice parameters:

a (Å)

3.7095

b (Å)

3.7095

c (Å)

10.8280

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

148.998

Density (g/cm3)

7.987

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-17.9 meV/atom

Formation energy above hull

59.1 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe3Co3N

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

22.29 μB/cell

Averaged magnetic moment

1.59 μB/atom

Magnetic polarization, Js = μ0Ms

1.74 T (= 1384.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.69 MJ/m3 (= 0.64 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 2e 0.000000 0.000000 0.175820 0.02 . .
2 N 2e 0.000000 0.000000 0.824180 0.02 . .
3 Co 2e 0.000000 0.000000 0.651540 1.30 . .
4 Co 2e 0.000000 0.000000 0.348460 1.30 . .
5 Co 2g 0.000000 0.500000 0.822630 0.98 . .
6 Co 2g 0.500000 0.000000 0.177370 0.98 . .
7 Co 2g 0.000000 0.500000 0.500600 1.60 . .
8 Co 2g 0.500000 0.000000 0.499400 1.60 . .
9 Fe 1b 0.500000 0.500000 0.000000 2.71 . .
10 Fe 2f 0.500000 0.500000 0.349770 2.59 . .
11 Fe 2f 0.500000 0.500000 0.650230 2.59 . .
12 Fe 2g 0.000000 0.500000 0.177060 1.73 . .
13 Fe 2g 0.500000 0.000000 0.822940 1.73 . .
14 Fe 1a 0.000000 0.000000 0.000000 1.99 . .
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 2e 2 N 2e 3.81 .
1 N 2e 3 Co 2e 5.15 .
1 N 2e 4 Co 2e 1.87 .
1 N 2e 5 Co 2g 4.25 .
1 N 2e 6 Co 2g 1.85 .
1 N 2e 7 Co 2g 3.98 .
1 N 2e 8 Co 2g 3.96 .
1 N 2e 9 Fe 1b 3.24 .
1 N 2e 10 Fe 2f 3.23 .
1 N 2e 11 Fe 2f 5.77 .
1 N 2e 12 Fe 2g 1.85 .
1 N 2e 13 Fe 2g 4.25 .
1 N 2e 14 Fe 1a 1.90 .
2 N 2e 3 Co 2e 1.87 .
2 N 2e 4 Co 2e 5.15 .
2 N 2e 5 Co 2g 1.85 .
2 N 2e 6 Co 2g 4.25 .
2 N 2e 7 Co 2g 3.96 .
2 N 2e 8 Co 2g 3.98 .
2 N 2e 9 Fe 1b 3.24 .
2 N 2e 10 Fe 2f 5.77 .
2 N 2e 11 Fe 2f 3.23 .
2 N 2e 12 Fe 2g 4.25 .
2 N 2e 13 Fe 2g 1.85 .
2 N 2e 14 Fe 1a 1.90 .
3 Co 2e 4 Co 2e 3.28 .
3 Co 2e 5 Co 2g 2.62 .
3 Co 2e 6 Co 2g 5.46 .
3 Co 2e 7 Co 2g 2.47 .
3 Co 2e 8 Co 2g 2.48 .
3 Co 2e 9 Fe 1b 4.60 .
3 Co 2e 10 Fe 2f 4.19 .
3 Co 2e 11 Fe 2f 2.62 .
3 Co 2e 12 Fe 2g 5.46 .
3 Co 2e 13 Fe 2g 2.62 .
3 Co 2e 14 Fe 1a 3.77 .
4 Co 2e 5 Co 2g 5.46 .
4 Co 2e 6 Co 2g 2.62 .
4 Co 2e 7 Co 2g 2.48 .
4 Co 2e 8 Co 2g 2.47 .
4 Co 2e 9 Fe 1b 4.60 .
4 Co 2e 10 Fe 2f 2.62 .
4 Co 2e 11 Fe 2f 4.19 .
4 Co 2e 12 Fe 2g 2.62 .
4 Co 2e 13 Fe 2g 5.46 .
4 Co 2e 14 Fe 1a 3.77 .
5 Co 2g 6 Co 2g 4.65 .
5 Co 2g 7 Co 2g 3.49 .
5 Co 2g 8 Co 2g 4.37 .
5 Co 2g 9 Fe 1b 2.67 .
5 Co 2g 10 Fe 2f 5.45 .
5 Co 2g 11 Fe 2f 2.63 .
5 Co 2g 12 Fe 2g 3.84 .
5 Co 2g 13 Fe 2g 2.62 .
5 Co 2g 14 Fe 1a 2.67 .
6 Co 2g 7 Co 2g 4.37 .
6 Co 2g 8 Co 2g 3.49 .
6 Co 2g 9 Fe 1b 2.67 .
6 Co 2g 10 Fe 2f 2.63 .
6 Co 2g 11 Fe 2f 5.45 .
6 Co 2g 12 Fe 2g 2.62 .
6 Co 2g 13 Fe 2g 3.84 .
6 Co 2g 14 Fe 1a 2.67 .
7 Co 2g 8 Co 2g 2.62 .
7 Co 2g 9 Fe 1b 5.72 .
7 Co 2g 10 Fe 2f 2.47 .
7 Co 2g 11 Fe 2f 2.46 .
7 Co 2g 12 Fe 2g 3.50 .
7 Co 2g 13 Fe 2g 4.37 .
7 Co 2g 14 Fe 1a 5.72 .
8 Co 2g 9 Fe 1b 5.72 .
8 Co 2g 10 Fe 2f 2.46 .
8 Co 2g 11 Fe 2f 2.47 .
8 Co 2g 12 Fe 2g 4.37 .
8 Co 2g 13 Fe 2g 3.50 .
8 Co 2g 14 Fe 1a 5.72 .
9 Fe 1b 10 Fe 2f 3.79 .
9 Fe 1b 11 Fe 2f 3.79 .
9 Fe 1b 12 Fe 2g 2.67 .
9 Fe 1b 13 Fe 2g 2.67 .
9 Fe 1b 14 Fe 1a 2.62 .
10 Fe 2f 11 Fe 2f 3.25 .
10 Fe 2f 12 Fe 2g 2.63 .
10 Fe 2f 13 Fe 2g 5.45 .
10 Fe 2f 14 Fe 1a 4.61 .
11 Fe 2f 12 Fe 2g 5.45 .
11 Fe 2f 13 Fe 2g 2.63 .
11 Fe 2f 14 Fe 1a 4.61 .
12 Fe 2g 13 Fe 2g 4.65 .
12 Fe 2g 14 Fe 1a 2.67 .
13 Fe 2g 14 Fe 1a 2.67 .
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) = (16, 16, 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

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