Material:

Fe7CoN2

ID:

MMD-419

Explore database:

Compounds with the same formula: Fe7CoN2 (8 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

Fe7CoN2

The number of formula units per unit cell

1

The total number of atoms per unit cell

10

The number of inequivalent sites per unit cell

6

Structure search

AGA search

Lattice parameters:

a (Å)

3.7900

b (Å)

3.7900

c (Å)

7.5250

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

108.090

Density (g/cm3)

7.341

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-36.5 meV/atom

Formation energy above hull

37.4 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe7CoN2

8 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

18.67 μB/cell

Averaged magnetic moment

1.87 μB/atom

Magnetic polarization, Js = μ0Ms

2.01 T (= 1599.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.85 MJ/m3 (= 0.58 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.52

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 2g 0.000000 0.000000 0.751970 0.04 . .
2 N 2g 0.000000 0.000000 0.248030 0.04 . .
3 Co 1a 0.000000 0.000000 0.000000 1.24 . .
4 Fe 1c 0.500000 0.500000 0.000000 2.72 . .
5 Fe 4i 0.000000 0.500000 0.244270 2.12 . .
6 Fe 4i 0.000000 0.500000 0.755730 2.12 . .
7 Fe 4i 0.500000 0.000000 0.244270 2.12 . .
8 Fe 4i 0.500000 0.000000 0.755730 2.12 . .
9 Fe 1b 0.000000 0.000000 0.500000 2.15 . .
10 Fe 1d 0.500000 0.500000 0.500000 2.73 . .
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 2g 2 N 2g 3.73 .
1 N 2g 3 Co 1a 1.87 .
1 N 2g 4 Fe 1c 3.27 .
1 N 2g 5 Fe 4i 4.16 .
1 N 2g 6 Fe 4i 1.90 .
1 N 2g 7 Fe 4i 4.16 .
1 N 2g 8 Fe 4i 1.90 .
1 N 2g 9 Fe 1b 1.90 .
1 N 2g 10 Fe 1d 3.28 .
2 N 2g 3 Co 1a 1.87 .
2 N 2g 4 Fe 1c 3.27 .
2 N 2g 5 Fe 4i 1.90 .
2 N 2g 6 Fe 4i 4.16 .
2 N 2g 7 Fe 4i 1.90 .
2 N 2g 8 Fe 4i 4.16 .
2 N 2g 9 Fe 1b 1.90 .
2 N 2g 10 Fe 1d 3.28 .
3 Co 1a 4 Fe 1c 2.68 .
3 Co 1a 5 Fe 4i 2.64 .
3 Co 1a 6 Fe 4i 2.64 .
3 Co 1a 7 Fe 4i 2.64 .
3 Co 1a 8 Fe 4i 2.64 .
3 Co 1a 9 Fe 1b 3.76 .
3 Co 1a 10 Fe 1d 4.62 .
4 Fe 1c 5 Fe 4i 2.64 .
4 Fe 1c 6 Fe 4i 2.64 .
4 Fe 1c 7 Fe 4i 2.64 .
4 Fe 1c 8 Fe 4i 2.64 .
4 Fe 1c 9 Fe 1b 4.62 .
4 Fe 1c 10 Fe 1d 3.76 .
5 Fe 4i 6 Fe 4i 3.68 .
5 Fe 4i 7 Fe 4i 2.68 .
5 Fe 4i 8 Fe 4i 4.55 .
5 Fe 4i 9 Fe 1b 2.70 .
5 Fe 4i 10 Fe 1d 2.70 .
6 Fe 4i 7 Fe 4i 4.55 .
6 Fe 4i 8 Fe 4i 2.68 .
6 Fe 4i 9 Fe 1b 2.70 .
6 Fe 4i 10 Fe 1d 2.70 .
7 Fe 4i 8 Fe 4i 3.68 .
7 Fe 4i 9 Fe 1b 2.70 .
7 Fe 4i 10 Fe 1d 2.70 .
8 Fe 4i 9 Fe 1b 2.70 .
8 Fe 4i 10 Fe 1d 2.70 .
9 Fe 1b 10 Fe 1d 2.68 .
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, 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

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