Material:

FeCo2N

ID:

MMD-9

Explore database:

Compounds with the same formula: FeCo2N (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

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

FeCo2N

The number of formula units per unit cell

4

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

8

Structure search

AGA search

Lattice parameters:

a (Å)

3.8052

b (Å)

3.6777

c (Å)

11.3395

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

158.691

Density (g/cm3)

7.857

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

40.0 meV/atom

Formation energy above hull

106.5 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: FeCo2N

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

18.16 μB/cell

Averaged magnetic moment

1.14 μB/atom

Magnetic polarization, Js = μ0Ms

1.33 T (= 1058.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.64 MJ/m3 (= 1.63 meV/cell)

Magnetic anisotropy constant, Kb-c

2.17 MJ/m3 (= 2.15 meV/cell)

Magnetic anisotropy constant, Kb-a

0.53 MJ/m3 (= 0.53 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

1.08

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 2a 0.000000 0.000000 0.000000 0.04 . .
2 N 2a 0.000000 0.500000 0.500000 0.04 . .
3 N 2b 0.500000 0.000000 0.172300 -0.03 . .
4 N 2b 0.500000 0.500000 0.672300 -0.03 . .
5 Co 2a 0.000000 0.000000 0.834960 1.52 . .
6 Co 2a 0.000000 0.500000 0.334960 1.52 . .
7 Co 2b 0.500000 0.000000 0.990710 1.09 . .
8 Co 2b 0.500000 0.500000 0.490710 1.09 . .
9 Co 2a 0.000000 0.000000 0.501160 0.99 . .
10 Co 2a 0.000000 0.500000 0.001160 0.99 . .
11 Co 2b 0.500000 0.000000 0.675960 0.69 . .
12 Co 2b 0.500000 0.500000 0.175960 0.69 . .
13 Fe 2b 0.500000 0.000000 0.340830 2.44 . .
14 Fe 2b 0.500000 0.500000 0.840830 2.44 . .
15 Fe 2a 0.000000 0.000000 0.183610 1.92 . .
16 Fe 2a 0.000000 0.500000 0.683610 1.92 . .
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 2a 2 N 2a 5.96 .
1 N 2a 3 N 2b 2.73 .
1 N 2a 4 N 2b 4.56 .
1 N 2a 5 Co 2a 1.87 .
1 N 2a 6 Co 2a 4.22 .
1 N 2a 7 Co 2b 1.91 .
1 N 2a 8 Co 2b 6.16 .
1 N 2a 9 Co 2a 5.66 .
1 N 2a 10 Co 2a 1.84 .
1 N 2a 11 Co 2b 4.14 .
1 N 2a 12 Co 2b 3.31 .
1 N 2a 13 Fe 2b 4.31 .
1 N 2a 14 Fe 2b 3.20 .
1 N 2a 15 Fe 2a 2.08 .
1 N 2a 16 Fe 2a 4.03 .
2 N 2a 3 N 2b 4.56 .
2 N 2a 4 N 2b 2.73 .
2 N 2a 5 Co 2a 4.22 .
2 N 2a 6 Co 2a 1.87 .
2 N 2a 7 Co 2b 6.16 .
2 N 2a 8 Co 2b 1.91 .
2 N 2a 9 Co 2a 1.84 .
2 N 2a 10 Co 2a 5.66 .
2 N 2a 11 Co 2b 3.31 .
2 N 2a 12 Co 2b 4.14 .
2 N 2a 13 Fe 2b 3.20 .
2 N 2a 14 Fe 2b 4.31 .
2 N 2a 15 Fe 2a 4.03 .
2 N 2a 16 Fe 2a 2.08 .
3 N 2b 4 N 2b 5.96 .
3 N 2b 5 Co 2a 4.27 .
3 N 2b 6 Co 2a 3.23 .
3 N 2b 7 Co 2b 2.06 .
3 N 2b 8 Co 2b 4.05 .
3 N 2b 9 Co 2a 4.19 .
3 N 2b 10 Co 2a 3.28 .
3 N 2b 11 Co 2b 5.63 .
3 N 2b 12 Co 2b 1.84 .
3 N 2b 13 Fe 2b 1.91 .
3 N 2b 14 Fe 2b 4.18 .
3 N 2b 15 Fe 2a 1.91 .
3 N 2b 16 Fe 2a 6.14 .
4 N 2b 5 Co 2a 3.23 .
4 N 2b 6 Co 2a 4.27 .
4 N 2b 7 Co 2b 4.05 .
4 N 2b 8 Co 2b 2.06 .
4 N 2b 9 Co 2a 3.28 .
4 N 2b 10 Co 2a 4.19 .
4 N 2b 11 Co 2b 1.84 .
4 N 2b 12 Co 2b 5.63 .
4 N 2b 13 Fe 2b 4.18 .
4 N 2b 14 Fe 2b 1.91 .
4 N 2b 15 Fe 2a 6.14 .
4 N 2b 16 Fe 2a 1.91 .
5 Co 2a 6 Co 2a 5.96 .
5 Co 2a 7 Co 2b 2.60 .
5 Co 2a 8 Co 2b 4.72 .
5 Co 2a 9 Co 2a 3.79 .
5 Co 2a 10 Co 2a 2.63 .
5 Co 2a 11 Co 2b 2.62 .
5 Co 2a 12 Co 2b 4.69 .
5 Co 2a 13 Fe 2b 5.92 .
5 Co 2a 14 Fe 2b 2.65 .
5 Co 2a 15 Fe 2a 3.95 .
5 Co 2a 16 Fe 2a 2.52 .
6 Co 2a 7 Co 2b 4.72 .
6 Co 2a 8 Co 2b 2.60 .
6 Co 2a 9 Co 2a 2.63 .
6 Co 2a 10 Co 2a 3.79 .
6 Co 2a 11 Co 2b 4.69 .
6 Co 2a 12 Co 2b 2.62 .
6 Co 2a 13 Fe 2b 2.65 .
6 Co 2a 14 Fe 2b 5.92 .
6 Co 2a 15 Fe 2a 2.52 .
6 Co 2a 16 Fe 2a 3.95 .
7 Co 2b 8 Co 2b 5.96 .
7 Co 2b 9 Co 2a 5.87 .
7 Co 2b 10 Co 2a 2.65 .
7 Co 2b 11 Co 2b 3.57 .
7 Co 2b 12 Co 2b 2.79 .
7 Co 2b 13 Fe 2b 3.97 .
7 Co 2b 14 Fe 2b 2.50 .
7 Co 2b 15 Fe 2a 2.90 .
7 Co 2b 16 Fe 2a 4.37 .
8 Co 2b 9 Co 2a 2.65 .
8 Co 2b 10 Co 2a 5.87 .
8 Co 2b 11 Co 2b 2.79 .
8 Co 2b 12 Co 2b 3.57 .
8 Co 2b 13 Fe 2b 2.50 .
8 Co 2b 14 Fe 2b 3.97 .
8 Co 2b 15 Fe 2a 4.37 .
8 Co 2b 16 Fe 2a 2.90 .
9 Co 2a 10 Co 2a 5.96 .
9 Co 2a 11 Co 2b 2.75 .
9 Co 2a 12 Co 2b 4.54 .
9 Co 2a 13 Fe 2b 2.63 .
9 Co 2a 14 Fe 2b 4.67 .
9 Co 2a 15 Fe 2a 3.60 .
9 Co 2a 16 Fe 2a 2.77 .
10 Co 2a 11 Co 2b 4.54 .
10 Co 2a 12 Co 2b 2.75 .
10 Co 2a 13 Fe 2b 4.67 .
10 Co 2a 14 Fe 2b 2.63 .
10 Co 2a 15 Fe 2a 2.77 .
10 Co 2a 16 Fe 2a 3.60 .
11 Co 2b 12 Co 2b 5.96 .
11 Co 2b 13 Fe 2b 3.80 .
11 Co 2b 14 Fe 2b 2.62 .
11 Co 2b 15 Fe 2a 5.90 .
11 Co 2b 16 Fe 2a 2.65 .
12 Co 2b 13 Fe 2b 2.62 .
12 Co 2b 14 Fe 2b 3.80 .
12 Co 2b 15 Fe 2a 2.65 .
12 Co 2b 16 Fe 2a 5.90 .
13 Fe 2b 14 Fe 2b 5.96 .
13 Fe 2b 15 Fe 2a 2.61 .
13 Fe 2b 16 Fe 2a 4.70 .
14 Fe 2b 15 Fe 2a 4.70 .
14 Fe 2b 16 Fe 2a 2.61 .
15 Fe 2a 16 Fe 2a 5.96 .
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, 18, 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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