Material:

Fe6Co2N

ID:

MMD-94

Explore database:

Compounds with the same formula: Fe6Co2N (12 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

123

Hermann-Mauguin

P4/mmm

Hall

-P 4 2

Point group

4/mmm

Structure data:

Normalized formula

Fe6Co2N

The number of formula units per unit cell

1

The total number of atoms per unit cell

9

The number of inequivalent sites per unit cell

5

Structure search

AGA search

Lattice parameters:

a (Å)

3.9011

b (Å)

3.9011

c (Å)

6.5330

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

99.420

Density (g/cm3)

7.799

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-22.8 meV/atom

Formation energy above hull

50.6 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe6Co2N

12 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

18.37 μB/cell

Averaged magnetic moment

2.04 μB/atom

Magnetic polarization, Js = μ0Ms

2.15 T (= 1710.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.24 MJ/m3 (= 0.15 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.26

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 1b 0.000000 0.000000 0.500000 -0.00 . .
2 Co 2f 0.000000 0.500000 0.000000 1.85 . .
3 Co 2f 0.500000 0.000000 0.000000 1.85 . .
4 Fe 2h 0.500000 0.500000 0.237600 2.60 . .
5 Fe 2h 0.500000 0.500000 0.762400 2.60 . .
6 Fe 2e 0.000000 0.500000 0.500000 2.05 . .
7 Fe 2e 0.500000 0.000000 0.500000 2.05 . .
8 Fe 2g 0.000000 0.000000 0.783840 2.18 . .
9 Fe 2g 0.000000 0.000000 0.216160 2.18 . .
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 1b 2 Co 2f 3.80 .
1 N 1b 3 Co 2f 3.80 .
1 N 1b 4 Fe 2h 3.25 .
1 N 1b 5 Fe 2h 3.25 .
1 N 1b 6 Fe 2e 1.95 .
1 N 1b 7 Fe 2e 1.95 .
1 N 1b 8 Fe 2g 1.85 .
1 N 1b 9 Fe 2g 1.85 .
2 Co 2f 3 Co 2f 2.76 .
2 Co 2f 4 Fe 2h 2.49 .
2 Co 2f 5 Fe 2h 2.49 .
2 Co 2f 6 Fe 2e 3.27 .
2 Co 2f 7 Fe 2e 4.28 .
2 Co 2f 8 Fe 2g 2.41 .
2 Co 2f 9 Fe 2g 2.41 .
3 Co 2f 4 Fe 2h 2.49 .
3 Co 2f 5 Fe 2h 2.49 .
3 Co 2f 6 Fe 2e 4.28 .
3 Co 2f 7 Fe 2e 3.27 .
3 Co 2f 8 Fe 2g 2.41 .
3 Co 2f 9 Fe 2g 2.41 .
4 Fe 2h 5 Fe 2h 3.10 .
4 Fe 2h 6 Fe 2e 2.60 .
4 Fe 2h 7 Fe 2e 2.60 .
4 Fe 2h 8 Fe 2g 4.05 .
4 Fe 2h 9 Fe 2g 2.76 .
5 Fe 2h 6 Fe 2e 2.60 .
5 Fe 2h 7 Fe 2e 2.60 .
5 Fe 2h 8 Fe 2g 2.76 .
5 Fe 2h 9 Fe 2g 4.05 .
6 Fe 2e 7 Fe 2e 2.76 .
6 Fe 2e 8 Fe 2g 2.69 .
6 Fe 2e 9 Fe 2g 2.69 .
7 Fe 2e 8 Fe 2g 2.69 .
7 Fe 2e 9 Fe 2g 2.69 .
8 Fe 2g 9 Fe 2g 2.82 .
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, 10) 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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