Material:

Fe3Co3N2

ID:

MMD-11

Explore database:

Compounds with the same formula: Fe3Co3N2 (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

Fe3Co3N2

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

8

Structure search

AGA search

Lattice parameters:

a (Å)

3.8489

b (Å)

3.6745

c (Å)

11.2808

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

159.541

Density (g/cm3)

7.751

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

9.3 meV/atom

Formation energy above hull

92.9 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe3Co3N2

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

19.20 μB/cell

Averaged magnetic moment

1.20 μB/atom

Magnetic polarization, Js = μ0Ms

1.40 T (= 1114.1 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

2.16 MJ/m3 (= 2.15 meV/cell)

Magnetic anisotropy constant, Kb-c

2.02 MJ/m3 (= 2.01 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.15 MJ/m3 (= -0.15 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.18

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 -0.03 . .
2 N 2a 0.000000 0.500000 0.500000 -0.03 . .
3 N 2b 0.500000 0.000000 0.824100 0.00 . .
4 N 2b 0.500000 0.500000 0.324100 0.00 . .
5 Co 2b 0.500000 0.000000 0.658920 1.47 . .
6 Co 2b 0.500000 0.500000 0.158920 1.47 . .
7 Co 2b 0.500000 0.000000 0.324950 0.74 . .
8 Co 2b 0.500000 0.500000 0.824950 0.74 . .
9 Co 2a 0.000000 0.000000 0.499780 0.66 . .
10 Co 2a 0.000000 0.500000 0.999780 0.66 . .
11 Fe 2a 0.000000 0.000000 0.167930 2.34 . .
12 Fe 2a 0.000000 0.500000 0.667930 2.34 . .
13 Fe 2a 0.000000 0.000000 0.817470 1.90 . .
14 Fe 2a 0.000000 0.500000 0.317470 1.90 . .
15 Fe 2b 0.500000 0.000000 0.007330 2.02 . .
16 Fe 2b 0.500000 0.500000 0.507330 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 2a 2 N 2a 5.93 .
1 N 2a 3 N 2b 2.76 .
1 N 2a 4 N 2b 4.52 .
1 N 2a 5 Co 2b 4.30 .
1 N 2a 6 Co 2b 3.21 .
1 N 2a 7 Co 2b 4.14 .
1 N 2a 8 Co 2b 3.31 .
1 N 2a 9 Co 2a 5.64 .
1 N 2a 10 Co 2a 1.84 .
1 N 2a 11 Fe 2a 1.89 .
1 N 2a 12 Fe 2a 4.17 .
1 N 2a 13 Fe 2a 2.06 .
1 N 2a 14 Fe 2a 4.03 .
1 N 2a 15 Fe 2b 1.93 .
1 N 2a 16 Fe 2b 6.16 .
2 N 2a 3 N 2b 4.52 .
2 N 2a 4 N 2b 2.76 .
2 N 2a 5 Co 2b 3.21 .
2 N 2a 6 Co 2b 4.30 .
2 N 2a 7 Co 2b 3.31 .
2 N 2a 8 Co 2b 4.14 .
2 N 2a 9 Co 2a 1.84 .
2 N 2a 10 Co 2a 5.64 .
2 N 2a 11 Fe 2a 4.17 .
2 N 2a 12 Fe 2a 1.89 .
2 N 2a 13 Fe 2a 4.03 .
2 N 2a 14 Fe 2a 2.06 .
2 N 2a 15 Fe 2b 6.16 .
2 N 2a 16 Fe 2b 1.93 .
3 N 2b 4 N 2b 5.93 .
3 N 2b 5 Co 2b 1.86 .
3 N 2b 6 Co 2b 4.20 .
3 N 2b 7 Co 2b 5.63 .
3 N 2b 8 Co 2b 1.84 .
3 N 2b 9 Co 2a 4.13 .
3 N 2b 10 Co 2a 3.32 .
3 N 2b 11 Fe 2a 4.33 .
3 N 2b 12 Fe 2a 3.19 .
3 N 2b 13 Fe 2a 1.93 .
3 N 2b 14 Fe 2a 6.17 .
3 N 2b 15 Fe 2b 2.07 .
3 N 2b 16 Fe 2b 4.02 .
4 N 2b 5 Co 2b 4.20 .
4 N 2b 6 Co 2b 1.86 .
4 N 2b 7 Co 2b 1.84 .
4 N 2b 8 Co 2b 5.63 .
4 N 2b 9 Co 2a 3.32 .
4 N 2b 10 Co 2a 4.13 .
4 N 2b 11 Fe 2a 3.19 .
4 N 2b 12 Fe 2a 4.33 .
4 N 2b 13 Fe 2a 6.17 .
4 N 2b 14 Fe 2a 1.93 .
4 N 2b 15 Fe 2b 4.02 .
4 N 2b 16 Fe 2b 2.07 .
5 Co 2b 6 Co 2b 5.93 .
5 Co 2b 7 Co 2b 3.77 .
5 Co 2b 8 Co 2b 2.62 .
5 Co 2b 9 Co 2a 2.63 .
5 Co 2b 10 Co 2a 4.68 .
5 Co 2b 11 Fe 2a 5.86 .
5 Co 2b 12 Fe 2a 2.66 .
5 Co 2b 13 Fe 2a 2.63 .
5 Co 2b 14 Fe 2a 4.68 .
5 Co 2b 15 Fe 2b 3.93 .
5 Co 2b 16 Fe 2b 2.51 .
6 Co 2b 7 Co 2b 2.62 .
6 Co 2b 8 Co 2b 3.77 .
6 Co 2b 9 Co 2a 4.68 .
6 Co 2b 10 Co 2a 2.63 .
6 Co 2b 11 Fe 2a 2.66 .
6 Co 2b 12 Fe 2a 5.86 .
6 Co 2b 13 Fe 2a 4.68 .
6 Co 2b 14 Fe 2a 2.63 .
6 Co 2b 15 Fe 2b 2.51 .
6 Co 2b 16 Fe 2b 3.93 .
7 Co 2b 8 Co 2b 5.93 .
7 Co 2b 9 Co 2a 2.76 .
7 Co 2b 10 Co 2a 4.53 .
7 Co 2b 11 Fe 2a 2.62 .
7 Co 2b 12 Fe 2a 4.70 .
7 Co 2b 13 Fe 2a 5.88 .
7 Co 2b 14 Fe 2a 2.66 .
7 Co 2b 15 Fe 2b 3.58 .
7 Co 2b 16 Fe 2b 2.76 .
8 Co 2b 9 Co 2a 4.53 .
8 Co 2b 10 Co 2a 2.76 .
8 Co 2b 11 Fe 2a 4.70 .
8 Co 2b 12 Fe 2a 2.62 .
8 Co 2b 13 Fe 2a 2.66 .
8 Co 2b 14 Fe 2a 5.88 .
8 Co 2b 15 Fe 2b 2.76 .
8 Co 2b 16 Fe 2b 3.58 .
9 Co 2a 10 Co 2a 5.93 .
9 Co 2a 11 Fe 2a 3.74 .
9 Co 2a 12 Fe 2a 2.64 .
9 Co 2a 13 Fe 2a 3.58 .
9 Co 2a 14 Fe 2a 2.76 .
9 Co 2a 15 Fe 2b 5.88 .
9 Co 2a 16 Fe 2b 2.66 .
10 Co 2a 11 Fe 2a 2.64 .
10 Co 2a 12 Fe 2a 3.74 .
10 Co 2a 13 Fe 2a 2.76 .
10 Co 2a 14 Fe 2a 3.58 .
10 Co 2a 15 Fe 2b 2.66 .
10 Co 2a 16 Fe 2b 5.88 .
11 Fe 2a 12 Fe 2a 5.93 .
11 Fe 2a 13 Fe 2a 3.95 .
11 Fe 2a 14 Fe 2a 2.49 .
11 Fe 2a 15 Fe 2b 2.64 .
11 Fe 2a 16 Fe 2b 4.66 .
12 Fe 2a 13 Fe 2a 2.49 .
12 Fe 2a 14 Fe 2a 3.95 .
12 Fe 2a 15 Fe 2b 4.66 .
12 Fe 2a 16 Fe 2b 2.64 .
13 Fe 2a 14 Fe 2a 5.93 .
13 Fe 2a 15 Fe 2b 2.88 .
13 Fe 2a 16 Fe 2b 4.40 .
14 Fe 2a 15 Fe 2b 4.40 .
14 Fe 2a 16 Fe 2b 2.88 .
15 Fe 2b 16 Fe 2b 5.93 .
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, 18, 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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