Material:

Fe7CoN

ID:

MMD-370

Explore database:

Compounds with the same formula: Fe7CoN (10 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

orthorhombic

Space group number

47

Hermann-Mauguin

Pmmm

Hall

-P 2 2

Point group

mmm

Structure data:

Normalized formula

Fe7CoN

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

7

Structure search

AGA search

Lattice parameters:

a (Å)

3.9600

b (Å)

6.4020

c (Å)

3.9590

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

100.368

Density (g/cm3)

7.674

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-16.2 meV/atom

Formation energy above hull

36.5 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe7CoN

10 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

18.87 μB/cell

Averaged magnetic moment

2.10 μB/atom

Magnetic polarization, Js = μ0Ms

2.19 T (= 1742.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.04 MJ/m3 (= -0.03 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.43 MJ/m3 (= -0.27 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.39 MJ/m3 (= -0.24 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.11

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 -0.01 . .
2 Co 1d 0.000000 0.500000 0.500000 1.88 . .
3 Fe 2t 0.500000 0.740370 0.500000 2.58 . .
4 Fe 2t 0.500000 0.259630 0.500000 2.58 . .
5 Fe 1b 0.000000 0.000000 0.500000 2.08 . .
6 Fe 1e 0.500000 0.000000 0.000000 2.10 . .
7 Fe 2q 0.000000 0.288030 0.000000 2.07 . .
8 Fe 2q 0.000000 0.711970 0.000000 2.07 . .
9 Fe 1g 0.500000 0.500000 0.000000 2.25 . .
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 1d 3.76 .
1 N 1a 3 Fe 2t 3.26 .
1 N 1a 4 Fe 2t 3.26 .
1 N 1a 5 Fe 1b 1.98 .
1 N 1a 6 Fe 1e 1.98 .
1 N 1a 7 Fe 2q 1.84 .
1 N 1a 8 Fe 2q 1.84 .
1 N 1a 9 Fe 1g 3.76 .
2 Co 1d 3 Fe 2t 2.51 .
2 Co 1d 4 Fe 2t 2.51 .
2 Co 1d 5 Fe 1b 3.20 .
2 Co 1d 6 Fe 1e 4.25 .
2 Co 1d 7 Fe 2q 2.40 .
2 Co 1d 8 Fe 2q 2.40 .
2 Co 1d 9 Fe 1g 2.80 .
3 Fe 2t 4 Fe 2t 3.08 .
3 Fe 2t 5 Fe 1b 2.59 .
3 Fe 2t 6 Fe 1e 2.58 .
3 Fe 2t 7 Fe 2q 4.03 .
3 Fe 2t 8 Fe 2q 2.81 .
3 Fe 2t 9 Fe 1g 2.51 .
4 Fe 2t 5 Fe 1b 2.59 .
4 Fe 2t 6 Fe 1e 2.58 .
4 Fe 2t 7 Fe 2q 2.81 .
4 Fe 2t 8 Fe 2q 4.03 .
4 Fe 2t 9 Fe 1g 2.51 .
5 Fe 1b 6 Fe 1e 2.80 .
5 Fe 1b 7 Fe 2q 2.71 .
5 Fe 1b 8 Fe 2q 2.71 .
5 Fe 1b 9 Fe 1g 4.25 .
6 Fe 1e 7 Fe 2q 2.71 .
6 Fe 1e 8 Fe 2q 2.71 .
6 Fe 1e 9 Fe 1g 3.20 .
7 Fe 2q 8 Fe 2q 2.71 .
7 Fe 2q 9 Fe 1g 2.40 .
8 Fe 2q 9 Fe 1g 2.40 .
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, 10, 16) 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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