Material:

Fe3Co3N2

ID:

MMD-10

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

triclinic

Space group number

1

Hermann-Mauguin

P1

Hall

P 1

Point group

1

Structure data:

Normalized formula

Fe3Co3N2

The number of formula units per unit cell

1

The total number of atoms per unit cell

8

The number of inequivalent sites per unit cell

8

Structure search

AGA search

Lattice parameters:

a (Å)

4.5931

b (Å)

4.6060

c (Å)

5.0532

α (deg.)

117.003

β (deg.)

90.273

γ (deg.)

119.686

Volume (Å3)

79.024

Density (g/cm3)

7.824

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-5.0 meV/atom

Formation energy above hull

78.5 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

8.45 μB/cell

Averaged magnetic moment

1.06 μB/atom

Magnetic polarization, Js = μ0Ms

1.25 T (= 994.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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 -0.06 . .
2 N 1a 0.496140 0.996330 0.498930 -0.06 . .
3 Co 1a 0.246890 0.168390 0.749130 1.02 . .
4 Co 1a 0.417540 0.165150 0.248550 0.76 . .
5 Co 1a 0.580750 0.829590 0.748510 0.76 . .
6 Fe 1a 0.921900 0.497980 0.747600 1.97 . .
7 Fe 1a 0.076020 0.497190 0.248730 1.86 . .
8 Fe 1a 0.747340 0.827180 0.247450 1.81 . .
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 3.40 .
1 N 1a 3 Co 1a 1.88 .
1 N 1a 4 Co 1a 1.87 .
1 N 1a 5 Co 1a 1.87 .
1 N 1a 6 Fe 1a 1.90 .
1 N 1a 7 Fe 1a 1.88 .
1 N 1a 8 Fe 1a 1.88 .
2 N 1a 3 Co 1a 1.88 .
2 N 1a 4 Co 1a 1.87 .
2 N 1a 5 Co 1a 1.87 .
2 N 1a 6 Fe 1a 1.90 .
2 N 1a 7 Fe 1a 1.88 .
2 N 1a 8 Fe 1a 1.89 .
3 Co 1a 4 Co 1a 2.65 .
3 Co 1a 5 Co 1a 2.65 .
3 Co 1a 6 Fe 1a 2.61 .
3 Co 1a 7 Fe 1a 2.65 .
3 Co 1a 8 Fe 1a 2.63 .
4 Co 1a 5 Co 1a 2.64 .
4 Co 1a 6 Fe 1a 2.64 .
4 Co 1a 7 Fe 1a 2.63 .
4 Co 1a 8 Fe 1a 2.65 .
5 Co 1a 6 Fe 1a 2.63 .
5 Co 1a 7 Fe 1a 2.64 .
5 Co 1a 8 Fe 1a 2.64 .
6 Fe 1a 7 Fe 1a 2.62 .
6 Fe 1a 8 Fe 1a 2.65 .
7 Fe 1a 8 Fe 1a 2.62 .
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) = (None, None, None) 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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