Material:

Fe3Co3N

ID:

MMD-53

Explore database:

Compounds with the same formula: Fe3Co3N (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

47

Hermann-Mauguin

Pmmm

Hall

-P 2 2

Point group

mmm

Structure data:

Normalized formula

Fe3Co3N

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

9

Structure search

AGA search


Lattice parameters:

a (Å)

3.6850

b (Å)

3.7331

c (Å)

10.8334

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

149.031

Density (g/cm3)

7.985

Crystal structure visualization:


Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-19.4 meV/atom

Formation energy above hull

57.6 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe3Co3N

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

22.29 μB/cell

Averaged magnetic moment

1.59 μB/atom

Magnetic polarization, Js = μ0Ms

1.74 T (= 1384.6 emu/cm3)

LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.70 MJ/m3 (= 0.66 meV/cell)

Magnetic anisotropy constant, Kb-c

0.71 MJ/m3 (= 0.66 meV/cell)

Magnetic anisotropy constant, Kb-a

0.01 MJ/m3 (= 0.01 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.54


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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 2q 0.000000 0.000000 0.175800 0.02 . .
2 N 2q 0.000000 0.000000 0.824200 0.02 . .
3 Co 2q 0.000000 0.000000 0.348310 1.29 . .
4 Co 2q 0.000000 0.000000 0.651690 1.29 . .
5 Co 2s 0.500000 0.000000 0.823130 0.93 . .
6 Co 2s 0.500000 0.000000 0.176870 0.93 . .
7 Co 1g 0.000000 0.500000 0.500000 1.60 . .
8 Co 1d 0.500000 0.000000 0.500000 1.58 . .
9 Fe 2r 0.000000 0.500000 0.176840 1.79 . .
10 Fe 2r 0.000000 0.500000 0.823160 1.79 . .
11 Fe 1f 0.500000 0.500000 0.000000 2.72 . .
12 Fe 2t 0.500000 0.500000 0.650220 2.60 . .
13 Fe 2t 0.500000 0.500000 0.349780 2.60 . .
14 Fe 1a 0.000000 0.000000 0.000000 1.99 . .
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.)

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 N 2q 2 N 2q 3.81 .
1 N 2q 3 Co 2q 1.87 .
1 N 2q 4 Co 2q 5.16 .
1 N 2q 5 Co 2s 4.24 .
1 N 2q 6 Co 2s 1.84 .
1 N 2q 7 Co 1g 3.98 .
1 N 2q 8 Co 1d 3.97 .
1 N 2q 9 Fe 2r 1.87 .
1 N 2q 10 Fe 2r 4.25 .
1 N 2q 11 Fe 1f 3.24 .
1 N 2q 12 Fe 2t 5.77 .
1 N 2q 13 Fe 2t 3.23 .
1 N 2q 14 Fe 1a 1.90 .
2 N 2q 3 Co 2q 5.16 .
2 N 2q 4 Co 2q 1.87 .
2 N 2q 5 Co 2s 1.84 .
2 N 2q 6 Co 2s 4.24 .
2 N 2q 7 Co 1g 3.98 .
2 N 2q 8 Co 1d 3.97 .
2 N 2q 9 Fe 2r 4.25 .
2 N 2q 10 Fe 2r 1.87 .
2 N 2q 11 Fe 1f 3.24 .
2 N 2q 12 Fe 2t 3.23 .
2 N 2q 13 Fe 2t 5.77 .
2 N 2q 14 Fe 1a 1.90 .
3 Co 2q 4 Co 2q 3.29 .
3 Co 2q 5 Co 2s 5.46 .
3 Co 2q 6 Co 2s 2.62 .
3 Co 2q 7 Co 1g 2.49 .
3 Co 2q 8 Co 1d 2.47 .
3 Co 2q 9 Fe 2r 2.63 .
3 Co 2q 10 Fe 2r 5.47 .
3 Co 2q 11 Fe 1f 4.60 .
3 Co 2q 12 Fe 2t 4.19 .
3 Co 2q 13 Fe 2t 2.62 .
3 Co 2q 14 Fe 1a 3.77 .
4 Co 2q 5 Co 2s 2.62 .
4 Co 2q 6 Co 2s 5.46 .
4 Co 2q 7 Co 1g 2.49 .
4 Co 2q 8 Co 1d 2.47 .
4 Co 2q 9 Fe 2r 5.47 .
4 Co 2q 10 Fe 2r 2.63 .
4 Co 2q 11 Fe 1f 4.60 .
4 Co 2q 12 Fe 2t 2.62 .
4 Co 2q 13 Fe 2t 4.19 .
4 Co 2q 14 Fe 1a 3.77 .
5 Co 2s 6 Co 2s 3.83 .
5 Co 2s 7 Co 1g 4.37 .
5 Co 2s 8 Co 1d 3.50 .
5 Co 2s 9 Fe 2r 4.64 .
5 Co 2s 10 Fe 2r 2.62 .
5 Co 2s 11 Fe 1f 2.67 .
5 Co 2s 12 Fe 2t 2.64 .
5 Co 2s 13 Fe 2t 5.46 .
5 Co 2s 14 Fe 1a 2.66 .
6 Co 2s 7 Co 1g 4.37 .
6 Co 2s 8 Co 1d 3.50 .
6 Co 2s 9 Fe 2r 2.62 .
6 Co 2s 10 Fe 2r 4.64 .
6 Co 2s 11 Fe 1f 2.67 .
6 Co 2s 12 Fe 2t 5.46 .
6 Co 2s 13 Fe 2t 2.64 .
6 Co 2s 14 Fe 1a 2.66 .
7 Co 1g 8 Co 1d 2.62 .
7 Co 1g 9 Fe 2r 3.50 .
7 Co 1g 10 Fe 2r 3.50 .
7 Co 1g 11 Fe 1f 5.72 .
7 Co 1g 12 Fe 2t 2.46 .
7 Co 1g 13 Fe 2t 2.46 .
7 Co 1g 14 Fe 1a 5.73 .
8 Co 1d 9 Fe 2r 4.37 .
8 Co 1d 10 Fe 2r 4.37 .
8 Co 1d 11 Fe 1f 5.73 .
8 Co 1d 12 Fe 2t 2.48 .
8 Co 1d 13 Fe 2t 2.48 .
8 Co 1d 14 Fe 1a 5.72 .
9 Fe 2r 10 Fe 2r 3.83 .
9 Fe 2r 11 Fe 1f 2.66 .
9 Fe 2r 12 Fe 2t 5.45 .
9 Fe 2r 13 Fe 2t 2.63 .
9 Fe 2r 14 Fe 1a 2.67 .
10 Fe 2r 11 Fe 1f 2.66 .
10 Fe 2r 12 Fe 2t 2.63 .
10 Fe 2r 13 Fe 2t 5.45 .
10 Fe 2r 14 Fe 1a 2.67 .
11 Fe 1f 12 Fe 2t 3.79 .
11 Fe 1f 13 Fe 2t 3.79 .
11 Fe 1f 14 Fe 1a 2.62 .
12 Fe 2t 13 Fe 2t 3.25 .
12 Fe 2t 14 Fe 1a 4.61 .
13 Fe 2t 14 Fe 1a 4.61 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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) = (18, 16, 6) 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

Phys. Rev. B 94, 224424 (2016). DOI: 10.1103/PhysRevB.94.224424


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