Material:

FeCo7N2

ID:

MMD-411

Explore database:

Compounds with the same formula: FeCo7N2 (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

triclinic

Space group number

1

Hermann-Mauguin

P1

Hall

P 1

Point group

1

Structure data:

Normalized formula

FeCo7N2

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

10

Structure search

AGA search

Lattice parameters:

a (Å)

4.5220

b (Å)

4.9440

c (Å)

5.0330

α (deg.)

63.001

β (deg.)

90.325

γ (deg.)

90.034

Volume (Å3)

100.257

Density (g/cm3)

8.222

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

44.1 meV/atom

Formation energy above hull

70.7 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: FeCo7N2

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

10.18 μB/cell

Averaged magnetic moment

1.02 μB/atom

Magnetic polarization, Js = μ0Ms

1.18 T (= 939.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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 -0.02 . .
2 N 1a 0.502350 0.502710 0.997230 -0.03 . .
3 Co 1a 0.159630 0.871840 0.385040 1.44 . .
4 Co 1a 0.328330 0.879420 0.863130 0.76 . .
5 Co 1a 0.663140 0.634990 0.611950 1.49 . .
6 Co 1a 0.834020 0.131630 0.618250 1.43 . .
7 Co 1a 0.170370 0.380170 0.860560 0.85 . .
8 Co 1a 0.830640 0.620720 0.140710 0.78 . .
9 Co 1a 0.671690 0.122000 0.137940 0.79 . .
10 Fe 1a 0.335480 0.367080 0.387810 2.39 . .
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 N 1a 3.34 .
1 N 1a 3 Co 1a 1.88 .
1 N 1a 4 Co 1a 1.85 .
1 N 1a 5 Co 1a 3.17 .
1 N 1a 6 Co 1a 1.88 .
1 N 1a 7 Co 1a 1.85 .
1 N 1a 8 Co 1a 1.84 .
1 N 1a 9 Co 1a 1.86 .
1 N 1a 10 Fe 1a 3.17 .
2 N 1a 3 Co 1a 3.17 .
2 N 1a 4 Co 1a 1.84 .
2 N 1a 5 Co 1a 1.89 .
2 N 1a 6 Co 1a 3.18 .
2 N 1a 7 Co 1a 1.86 .
2 N 1a 8 Co 1a 1.85 .
2 N 1a 9 Co 1a 1.85 .
2 N 1a 10 Fe 1a 1.92 .
3 Co 1a 4 Co 1a 2.54 .
3 Co 1a 5 Co 1a 2.55 .
3 Co 1a 6 Co 1a 2.57 .
3 Co 1a 7 Co 1a 2.52 .
3 Co 1a 8 Co 1a 2.57 .
3 Co 1a 9 Co 1a 2.55 .
3 Co 1a 10 Fe 1a 2.58 .
4 Co 1a 5 Co 1a 2.60 .
4 Co 1a 6 Co 1a 2.58 .
4 Co 1a 7 Co 1a 2.57 .
4 Co 1a 8 Co 1a 2.66 .
4 Co 1a 9 Co 1a 2.69 .
4 Co 1a 10 Fe 1a 2.51 .
5 Co 1a 6 Co 1a 2.59 .
5 Co 1a 7 Co 1a 2.59 .
5 Co 1a 8 Co 1a 2.53 .
5 Co 1a 9 Co 1a 2.51 .
5 Co 1a 10 Fe 1a 2.56 .
6 Co 1a 7 Co 1a 2.58 .
6 Co 1a 8 Co 1a 2.52 .
6 Co 1a 9 Co 1a 2.54 .
6 Co 1a 10 Fe 1a 2.56 .
7 Co 1a 8 Co 1a 2.70 .
7 Co 1a 9 Co 1a 2.66 .
7 Co 1a 10 Fe 1a 2.53 .
8 Co 1a 9 Co 1a 2.57 .
8 Co 1a 10 Fe 1a 2.60 .
9 Co 1a 10 Fe 1a 2.60 .
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) = (None, None, None) 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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