Material:

Fe3CoN

ID:

MMD-348

Explore database:

Compounds with the same formula: Fe3CoN (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

orthorhombic

Space group number

25

Hermann-Mauguin

Pmm2

Hall

P 2 -2

Point group

mm2

Structure data:

Normalized formula

Fe3CoN

The number of formula units per unit cell

2

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)

3.7890

b (Å)

3.7450

c (Å)

7.5480

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

107.105

Density (g/cm3)

7.457

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-36.3 meV/atom

Formation energy above hull

54.1 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe3CoN

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

17.63 μB/cell

Averaged magnetic moment

1.76 μB/atom

Magnetic polarization, Js = μ0Ms

1.92 T (= 1527.9 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.23 MJ/m3 (= 0.15 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.45 MJ/m3 (= -0.30 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.68 MJ/m3 (= -0.46 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.28

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 0.001800 0.04 . .
2 N 1a 0.000000 0.000000 0.498810 0.07 . .
3 Co 1a 0.000000 0.000000 0.252100 1.27 . .
4 Co 1c 0.000000 0.500000 0.494960 1.26 . .
5 Fe 1d 0.500000 0.500000 0.252030 2.73 . .
6 Fe 1b 0.500000 0.000000 0.005110 2.10 . .
7 Fe 1a 0.000000 0.000000 0.748330 2.11 . .
8 Fe 1b 0.500000 0.000000 0.494970 2.08 . .
9 Fe 1c 0.000000 0.500000 0.005810 2.04 . .
10 Fe 1d 0.500000 0.500000 0.746070 2.72 . .
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 3.75 .
1 N 1a 3 Co 1a 1.89 .
1 N 1a 4 Co 1c 4.17 .
1 N 1a 5 Fe 1d 3.27 .
1 N 1a 6 Fe 1b 1.89 .
1 N 1a 7 Fe 1a 1.91 .
1 N 1a 8 Fe 1b 4.18 .
1 N 1a 9 Fe 1c 1.87 .
1 N 1a 10 Fe 1d 3.29 .
2 N 1a 3 Co 1a 1.86 .
2 N 1a 4 Co 1c 1.87 .
2 N 1a 5 Fe 1d 3.25 .
2 N 1a 6 Fe 1b 4.18 .
2 N 1a 7 Fe 1a 1.88 .
2 N 1a 8 Fe 1b 1.89 .
2 N 1a 9 Fe 1c 4.17 .
2 N 1a 10 Fe 1d 3.25 .
3 Co 1a 4 Co 1c 2.62 .
3 Co 1a 5 Fe 1d 2.66 .
3 Co 1a 6 Fe 1b 2.66 .
3 Co 1a 7 Fe 1a 3.75 .
3 Co 1a 8 Fe 1b 2.64 .
3 Co 1a 9 Fe 1c 2.64 .
3 Co 1a 10 Fe 1d 4.58 .
4 Co 1c 5 Fe 1d 2.64 .
4 Co 1c 6 Fe 1b 4.56 .
4 Co 1c 7 Fe 1a 2.68 .
4 Co 1c 8 Fe 1b 2.66 .
4 Co 1c 9 Fe 1c 3.69 .
4 Co 1c 10 Fe 1d 2.68 .
5 Fe 1d 6 Fe 1b 2.64 .
5 Fe 1d 7 Fe 1a 4.60 .
5 Fe 1d 8 Fe 1b 2.62 .
5 Fe 1d 9 Fe 1c 2.65 .
5 Fe 1d 10 Fe 1d 3.73 .
6 Fe 1b 7 Fe 1a 2.71 .
6 Fe 1b 8 Fe 1b 3.70 .
6 Fe 1b 9 Fe 1c 2.66 .
6 Fe 1b 10 Fe 1d 2.71 .
7 Fe 1a 8 Fe 1b 2.69 .
7 Fe 1a 9 Fe 1c 2.70 .
7 Fe 1a 10 Fe 1d 2.66 .
8 Fe 1b 9 Fe 1c 4.55 .
8 Fe 1b 10 Fe 1d 2.66 .
9 Fe 1c 10 Fe 1d 2.73 .
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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