Material:

Fe6Co2N

ID:

MMD-373

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

99

Hermann-Mauguin

P4mm

Hall

P 4 -2

Point group

4mm

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

9

Structure search

AGA search

Lattice parameters:

a (Å)

2.8160

b (Å)

2.8160

c (Å)

12.3410

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

97.862

Density (g/cm3)

7.923

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-15.7 meV/atom

Formation energy above hull

57.6 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

17.45 μB/cell

Averaged magnetic moment

1.94 μB/atom

Magnetic polarization, Js = μ0Ms

2.08 T (= 1655.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.43 MJ/m3 (= -0.26 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.35

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 0.998830 -0.02 . .
2 Co 1b 0.500000 0.500000 0.268570 1.84 . .
3 Co 1b 0.500000 0.500000 0.499840 1.83 . .
4 Fe 1a 0.000000 0.000000 0.149900 2.18 . .
5 Fe 1b 0.500000 0.500000 0.735520 2.25 . .
6 Fe 1a 0.000000 0.000000 0.616440 2.43 . .
7 Fe 1a 0.000000 0.000000 0.383390 2.53 . .
8 Fe 1a 0.000000 0.000000 0.849270 1.88 . .
9 Fe 1b 0.500000 0.500000 0.998270 1.65 . .
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 Co 1b 3.88 .
1 N 1a 3 Co 1b 6.47 .
1 N 1a 4 Fe 1a 1.86 .
1 N 1a 5 Fe 1b 3.81 .
1 N 1a 6 Fe 1a 4.72 .
1 N 1a 7 Fe 1a 4.75 .
1 N 1a 8 Fe 1a 1.85 .
1 N 1a 9 Fe 1b 1.99 .
2 Co 1b 3 Co 1b 2.85 .
2 Co 1b 4 Fe 1a 2.47 .
2 Co 1b 5 Fe 1b 5.76 .
2 Co 1b 6 Fe 1a 4.73 .
2 Co 1b 7 Fe 1a 2.44 .
2 Co 1b 8 Fe 1a 5.54 .
2 Co 1b 9 Fe 1b 3.34 .
3 Co 1b 4 Fe 1a 4.76 .
3 Co 1b 5 Fe 1b 2.91 .
3 Co 1b 6 Fe 1a 2.46 .
3 Co 1b 7 Fe 1a 2.46 .
3 Co 1b 8 Fe 1a 4.75 .
3 Co 1b 9 Fe 1b 6.15 .
4 Fe 1a 5 Fe 1b 5.49 .
4 Fe 1a 6 Fe 1a 5.76 .
4 Fe 1a 7 Fe 1a 2.88 .
4 Fe 1a 8 Fe 1a 3.71 .
4 Fe 1a 9 Fe 1b 2.73 .
5 Fe 1b 6 Fe 1a 2.47 .
5 Fe 1b 7 Fe 1a 4.78 .
5 Fe 1b 8 Fe 1a 2.44 .
5 Fe 1b 9 Fe 1b 3.24 .
6 Fe 1a 7 Fe 1a 2.88 .
6 Fe 1a 8 Fe 1a 2.87 .
6 Fe 1a 9 Fe 1b 5.12 .
7 Fe 1a 8 Fe 1a 5.75 .
7 Fe 1a 9 Fe 1b 5.15 .
8 Fe 1a 9 Fe 1b 2.71 .
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) = (22, 22, 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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