Material:

Fe3Co3N2

ID:

MMD-12

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)

3.8501

b (Å)

3.7598

c (Å)

11.1110

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

160.835

Density (g/cm3)

7.689

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

12.1 meV/atom

Formation energy above hull

95.7 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

21.89 μB/cell

Averaged magnetic moment

1.37 μB/atom

Magnetic polarization, Js = μ0Ms

1.59 T (= 1265.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

2.21 MJ/m3 (= 2.22 meV/cell)

Magnetic anisotropy constant, Kb-c

2.14 MJ/m3 (= 2.14 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.08 MJ/m3 (= -0.08 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.05

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 0.02 . .
2 N 2a 0.000000 0.500000 0.500000 0.02 . .
3 N 2b 0.500000 0.000000 0.178380 0.00 . .
4 N 2b 0.500000 0.500000 0.678380 0.00 . .
5 Co 2a 0.000000 0.000000 0.831760 1.54 . .
6 Co 2a 0.000000 0.500000 0.331760 1.54 . .
7 Co 2b 0.500000 0.000000 0.346080 1.51 . .
8 Co 2b 0.500000 0.500000 0.846080 1.51 . .
9 Co 2a 0.000000 0.000000 0.503260 1.10 . .
10 Co 2a 0.000000 0.500000 0.003260 1.10 . .
11 Fe 2b 0.500000 0.000000 0.992660 2.11 . .
12 Fe 2b 0.500000 0.500000 0.492660 2.11 . .
13 Fe 2a 0.000000 0.000000 0.182380 2.04 . .
14 Fe 2a 0.000000 0.500000 0.682380 2.04 . .
15 Fe 2b 0.500000 0.000000 0.680620 2.08 . .
16 Fe 2b 0.500000 0.500000 0.180620 2.08 . .
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 5.86 .
1 N 2a 3 N 2b 2.76 .
1 N 2a 4 N 2b 4.47 .
1 N 2a 5 Co 2a 1.87 .
1 N 2a 6 Co 2a 4.14 .
1 N 2a 7 Co 2b 4.30 .
1 N 2a 8 Co 2b 3.19 .
1 N 2a 9 Co 2a 5.52 .
1 N 2a 10 Co 2a 1.88 .
1 N 2a 11 Fe 2b 1.93 .
1 N 2a 12 Fe 2b 6.10 .
1 N 2a 13 Fe 2a 2.03 .
1 N 2a 14 Fe 2a 4.00 .
1 N 2a 15 Fe 2b 4.04 .
1 N 2a 16 Fe 2b 3.36 .
2 N 2a 3 N 2b 4.47 .
2 N 2a 4 N 2b 2.76 .
2 N 2a 5 Co 2a 4.14 .
2 N 2a 6 Co 2a 1.87 .
2 N 2a 7 Co 2b 3.19 .
2 N 2a 8 Co 2b 4.30 .
2 N 2a 9 Co 2a 1.88 .
2 N 2a 10 Co 2a 5.52 .
2 N 2a 11 Fe 2b 6.10 .
2 N 2a 12 Fe 2b 1.93 .
2 N 2a 13 Fe 2a 4.00 .
2 N 2a 14 Fe 2a 2.03 .
2 N 2a 15 Fe 2b 3.36 .
2 N 2a 16 Fe 2b 4.04 .
3 N 2b 4 N 2b 5.86 .
3 N 2b 5 Co 2a 4.31 .
3 N 2b 6 Co 2a 3.18 .
3 N 2b 7 Co 2b 1.86 .
3 N 2b 8 Co 2b 4.14 .
3 N 2b 9 Co 2a 4.09 .
3 N 2b 10 Co 2a 3.32 .
3 N 2b 11 Fe 2b 2.06 .
3 N 2b 12 Fe 2b 3.97 .
3 N 2b 13 Fe 2a 1.93 .
3 N 2b 14 Fe 2a 6.13 .
3 N 2b 15 Fe 2b 5.53 .
3 N 2b 16 Fe 2b 1.88 .
4 N 2b 5 Co 2a 3.18 .
4 N 2b 6 Co 2a 4.31 .
4 N 2b 7 Co 2b 4.14 .
4 N 2b 8 Co 2b 1.86 .
4 N 2b 9 Co 2a 3.32 .
4 N 2b 10 Co 2a 4.09 .
4 N 2b 11 Fe 2b 3.97 .
4 N 2b 12 Fe 2b 2.06 .
4 N 2b 13 Fe 2a 6.13 .
4 N 2b 14 Fe 2a 1.93 .
4 N 2b 15 Fe 2b 1.88 .
4 N 2b 16 Fe 2b 5.53 .
5 Co 2a 6 Co 2a 5.86 .
5 Co 2a 7 Co 2b 5.73 .
5 Co 2a 8 Co 2b 2.70 .
5 Co 2a 9 Co 2a 3.65 .
5 Co 2a 10 Co 2a 2.68 .
5 Co 2a 11 Fe 2b 2.63 .
5 Co 2a 12 Fe 2b 4.63 .
5 Co 2a 13 Fe 2a 3.90 .
5 Co 2a 14 Fe 2a 2.51 .
5 Co 2a 15 Fe 2b 2.55 .
5 Co 2a 16 Fe 2b 4.72 .
6 Co 2a 7 Co 2b 2.70 .
6 Co 2a 8 Co 2b 5.73 .
6 Co 2a 9 Co 2a 2.68 .
6 Co 2a 10 Co 2a 3.65 .
6 Co 2a 11 Fe 2b 4.63 .
6 Co 2a 12 Fe 2b 2.63 .
6 Co 2a 13 Fe 2a 2.51 .
6 Co 2a 14 Fe 2a 3.90 .
6 Co 2a 15 Fe 2b 4.72 .
6 Co 2a 16 Fe 2b 2.55 .
7 Co 2b 8 Co 2b 5.86 .
7 Co 2b 9 Co 2a 2.60 .
7 Co 2b 10 Co 2a 4.66 .
7 Co 2b 11 Fe 2b 3.93 .
7 Co 2b 12 Fe 2b 2.49 .
7 Co 2b 13 Fe 2a 2.65 .
7 Co 2b 14 Fe 2a 4.60 .
7 Co 2b 15 Fe 2b 3.72 .
7 Co 2b 16 Fe 2b 2.63 .
8 Co 2b 9 Co 2a 4.66 .
8 Co 2b 10 Co 2a 2.60 .
8 Co 2b 11 Fe 2b 2.49 .
8 Co 2b 12 Fe 2b 3.93 .
8 Co 2b 13 Fe 2a 4.60 .
8 Co 2b 14 Fe 2a 2.65 .
8 Co 2b 15 Fe 2b 2.63 .
8 Co 2b 16 Fe 2b 3.72 .
9 Co 2a 10 Co 2a 5.86 .
9 Co 2a 11 Fe 2b 5.77 .
9 Co 2a 12 Fe 2b 2.69 .
9 Co 2a 13 Fe 2a 3.57 .
9 Co 2a 14 Fe 2a 2.74 .
9 Co 2a 15 Fe 2b 2.75 .
9 Co 2a 16 Fe 2b 4.48 .
10 Co 2a 11 Fe 2b 2.69 .
10 Co 2a 12 Fe 2b 5.77 .
10 Co 2a 13 Fe 2a 2.74 .
10 Co 2a 14 Fe 2a 3.57 .
10 Co 2a 15 Fe 2b 4.48 .
10 Co 2a 16 Fe 2b 2.75 .
11 Fe 2b 12 Fe 2b 5.86 .
11 Fe 2b 13 Fe 2a 2.85 .
11 Fe 2b 14 Fe 2a 4.37 .
11 Fe 2b 15 Fe 2b 3.47 .
11 Fe 2b 16 Fe 2b 2.81 .
12 Fe 2b 13 Fe 2a 4.37 .
12 Fe 2b 14 Fe 2a 2.85 .
12 Fe 2b 15 Fe 2b 2.81 .
12 Fe 2b 16 Fe 2b 3.47 .
13 Fe 2a 14 Fe 2a 5.86 .
13 Fe 2a 15 Fe 2b 5.86 .
13 Fe 2a 16 Fe 2b 2.69 .
14 Fe 2a 15 Fe 2b 2.69 .
14 Fe 2a 16 Fe 2b 5.86 .
15 Fe 2b 16 Fe 2b 5.86 .
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

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