Material:

Fe2Co6N

ID:

MMD-83

Explore database:

Compounds with the same formula: Fe2Co6N (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

tetragonal

Space group number

123

Hermann-Mauguin

P4/mmm

Hall

-P 4 2

Point group

4/mmm

Structure data:

Normalized formula

Fe2Co6N

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)

3.6695

b (Å)

3.6695

c (Å)

7.1169

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

95.831

Density (g/cm3)

8.305

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-8.3 meV/atom

Formation energy above hull

36.4 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe2Co6N

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

13.63 μB/cell

Averaged magnetic moment

1.51 μB/atom

Magnetic polarization, Js = μ0Ms

1.66 T (= 1321.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.02 MJ/m3 (= 0.61 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.69

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 0.06 . .
2 Co 2e 0.000000 0.500000 0.500000 1.05 . .
3 Co 2e 0.500000 0.000000 0.500000 1.05 . .
4 Co 2g 0.000000 0.000000 0.237390 1.30 . .
5 Co 2g 0.000000 0.000000 0.762610 1.30 . .
6 Co 2f 0.000000 0.500000 0.000000 1.55 . .
7 Co 2f 0.500000 0.000000 0.000000 1.55 . .
8 Fe 2h 0.500000 0.500000 0.769850 2.87 . .
9 Fe 2h 0.500000 0.500000 0.230150 2.87 . .
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 2e 1.83 .
1 N 1b 3 Co 2e 1.83 .
1 N 1b 4 Co 2g 1.87 .
1 N 1b 5 Co 2g 1.87 .
1 N 1b 6 Co 2f 4.00 .
1 N 1b 7 Co 2f 4.00 .
1 N 1b 8 Fe 2h 3.23 .
1 N 1b 9 Fe 2h 3.23 .
2 Co 2e 3 Co 2e 2.59 .
2 Co 2e 4 Co 2g 2.62 .
2 Co 2e 5 Co 2g 2.62 .
2 Co 2e 6 Co 2f 3.56 .
2 Co 2e 7 Co 2f 4.40 .
2 Co 2e 8 Fe 2h 2.66 .
2 Co 2e 9 Fe 2h 2.66 .
3 Co 2e 4 Co 2g 2.62 .
3 Co 2e 5 Co 2g 2.62 .
3 Co 2e 6 Co 2f 4.40 .
3 Co 2e 7 Co 2f 3.56 .
3 Co 2e 8 Fe 2h 2.66 .
3 Co 2e 9 Fe 2h 2.66 .
4 Co 2g 5 Co 2g 3.38 .
4 Co 2g 6 Co 2f 2.49 .
4 Co 2g 7 Co 2f 2.49 .
4 Co 2g 8 Fe 2h 4.22 .
4 Co 2g 9 Fe 2h 2.60 .
5 Co 2g 6 Co 2f 2.49 .
5 Co 2g 7 Co 2f 2.49 .
5 Co 2g 8 Fe 2h 2.60 .
5 Co 2g 9 Fe 2h 4.22 .
6 Co 2f 7 Co 2f 2.59 .
6 Co 2f 8 Fe 2h 2.46 .
6 Co 2f 9 Fe 2h 2.46 .
7 Co 2f 8 Fe 2h 2.46 .
7 Co 2f 9 Fe 2h 2.46 .
8 Fe 2h 9 Fe 2h 3.28 .
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) = (18, 18, 8) 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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