Material:

Fe7CoN2

ID:

MMD-421

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

triclinic

Space group number

1

Hermann-Mauguin

P1

Hall

P 1

Point group

1

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

10

Structure search

AGA search

Lattice parameters:

a (Å)

5.2940

b (Å)

4.9980

c (Å)

4.5550

α (deg.)

63.283

β (deg.)

89.432

γ (deg.)

104.881

Volume (Å3)

102.942

Density (g/cm3)

7.708

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-30.2 meV/atom

Formation energy above hull

43.8 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

15.11 μB/cell

Averaged magnetic moment

1.51 μB/atom

Magnetic polarization, Js = μ0Ms

1.71 T (= 1360.8 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 -0.07 . .
2 N 1a 0.377880 0.496660 0.245110 -0.08 . .
3 Co 1a 0.805870 0.252810 0.040260 1.34 . .
4 Fe 1a 0.578050 0.245530 0.539430 2.21 . .
5 Fe 1a 0.185110 0.743640 0.954190 1.56 . .
6 Fe 1a 0.324070 0.245330 0.033120 1.64 . .
7 Fe 1a 0.437100 0.760160 0.462100 2.29 . .
8 Fe 1a 0.926680 0.744270 0.477170 2.28 . .
9 Fe 1a 0.687420 0.756130 0.947230 1.41 . .
10 Fe 1a 0.059340 0.248230 0.537290 1.66 . .
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 3.38 .
1 N 1a 3 Co 1a 1.89 .
1 N 1a 4 Fe 1a 3.18 .
1 N 1a 5 Fe 1a 1.88 .
1 N 1a 6 Fe 1a 1.89 .
1 N 1a 7 Fe 1a 3.24 .
1 N 1a 8 Fe 1a 1.93 .
1 N 1a 9 Fe 1a 1.88 .
1 N 1a 10 Fe 1a 1.87 .
2 N 1a 3 Co 1a 3.14 .
2 N 1a 4 Fe 1a 1.92 .
2 N 1a 5 Fe 1a 1.88 .
2 N 1a 6 Fe 1a 1.87 .
2 N 1a 7 Fe 1a 1.94 .
2 N 1a 8 Fe 1a 3.24 .
2 N 1a 9 Fe 1a 1.87 .
2 N 1a 10 Fe 1a 1.88 .
3 Co 1a 4 Fe 1a 2.54 .
3 Co 1a 5 Fe 1a 2.61 .
3 Co 1a 6 Fe 1a 2.54 .
3 Co 1a 7 Fe 1a 2.60 .
3 Co 1a 8 Fe 1a 2.55 .
3 Co 1a 9 Fe 1a 2.60 .
3 Co 1a 10 Fe 1a 2.64 .
4 Fe 1a 5 Fe 1a 2.68 .
4 Fe 1a 6 Fe 1a 2.61 .
4 Fe 1a 7 Fe 1a 2.53 .
4 Fe 1a 8 Fe 1a 2.59 .
4 Fe 1a 9 Fe 1a 2.54 .
4 Fe 1a 10 Fe 1a 2.54 .
5 Fe 1a 6 Fe 1a 2.61 .
5 Fe 1a 7 Fe 1a 2.56 .
5 Fe 1a 8 Fe 1a 2.58 .
5 Fe 1a 9 Fe 1a 2.64 .
5 Fe 1a 10 Fe 1a 2.61 .
6 Fe 1a 7 Fe 1a 2.56 .
6 Fe 1a 8 Fe 1a 2.73 .
6 Fe 1a 9 Fe 1a 2.63 .
6 Fe 1a 10 Fe 1a 2.67 .
7 Fe 1a 8 Fe 1a 2.61 .
7 Fe 1a 9 Fe 1a 2.58 .
7 Fe 1a 10 Fe 1a 2.69 .
8 Fe 1a 9 Fe 1a 2.51 .
8 Fe 1a 10 Fe 1a 2.57 .
9 Fe 1a 10 Fe 1a 2.59 .
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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