Material:

FeCo2N

ID:

MMD-8

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

monoclinic

Space group number

9

Hermann-Mauguin

Cc

Hall

C -2yc

Point group

m

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

4

Structure search

AGA search

Lattice parameters:

a (Å)

7.9233

b (Å)

4.5881

c (Å)

5.0931

α (deg.)

90.000

β (deg.)

121.969

γ (deg.)

90.000

Volume (Å3)

157.068

Density (g/cm3)

7.938

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

17.7 meV/atom

Formation energy above hull

84.2 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

14.72 μB/cell

Averaged magnetic moment

0.92 μB/atom

Magnetic polarization, Js = μ0Ms

1.09 T (= 867.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.83 MJ/m3 (= -0.82 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.98 MJ/m3 (= -0.96 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.15 MJ/m3 (= -0.14 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.94

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4a 0.244680 0.244700 0.999980 -0.05 . .
2 N 4a 0.244680 0.755300 0.499980 -0.05 . .
3 N 4a 0.744680 0.744700 0.999980 -0.05 . .
4 N 4a 0.744680 0.255300 0.499980 -0.05 . .
5 Co 4a 0.328620 0.086600 0.750330 0.91 . .
6 Co 4a 0.328620 0.913400 0.250330 0.91 . .
7 Co 4a 0.828620 0.586600 0.750330 0.91 . .
8 Co 4a 0.828620 0.413400 0.250330 0.91 . .
9 Co 4a 0.492860 0.419110 0.251690 0.75 . .
10 Co 4a 0.492860 0.580890 0.751690 0.75 . .
11 Co 4a 0.992860 0.919110 0.251690 0.75 . .
12 Co 4a 0.992860 0.080890 0.751690 0.75 . .
13 Fe 4a 0.660030 0.084250 0.750160 1.92 . .
14 Fe 4a 0.660030 0.915750 0.250160 1.92 . .
15 Fe 4a 0.160030 0.584250 0.750160 1.92 . .
16 Fe 4a 0.160030 0.415750 0.250160 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 4a 2 N 4a 3.40 .
1 N 4a 3 N 4a 4.58 .
1 N 4a 4 N 4a 3.39 .
1 N 4a 5 Co 4a 1.87 .
1 N 4a 6 Co 4a 1.87 .
1 N 4a 7 Co 4a 3.24 .
1 N 4a 8 Co 4a 3.57 .
1 N 4a 9 Co 4a 1.87 .
1 N 4a 10 Co 4a 3.24 .
1 N 4a 11 Co 4a 3.25 .
1 N 4a 12 Co 4a 1.86 .
1 N 4a 13 Fe 4a 3.56 .
1 N 4a 14 Fe 4a 3.21 .
1 N 4a 15 Fe 4a 1.90 .
1 N 4a 16 Fe 4a 1.90 .
2 N 4a 3 N 4a 3.39 .
2 N 4a 4 N 4a 4.58 .
2 N 4a 5 Co 4a 1.87 .
2 N 4a 6 Co 4a 1.87 .
2 N 4a 7 Co 4a 3.57 .
2 N 4a 8 Co 4a 3.24 .
2 N 4a 9 Co 4a 3.24 .
2 N 4a 10 Co 4a 1.87 .
2 N 4a 11 Co 4a 1.86 .
2 N 4a 12 Co 4a 3.25 .
2 N 4a 13 Fe 4a 3.21 .
2 N 4a 14 Fe 4a 3.56 .
2 N 4a 15 Fe 4a 1.90 .
2 N 4a 16 Fe 4a 1.90 .
3 N 4a 4 N 4a 3.40 .
3 N 4a 5 Co 4a 3.24 .
3 N 4a 6 Co 4a 3.57 .
3 N 4a 7 Co 4a 1.87 .
3 N 4a 8 Co 4a 1.87 .
3 N 4a 9 Co 4a 3.25 .
3 N 4a 10 Co 4a 1.86 .
3 N 4a 11 Co 4a 1.87 .
3 N 4a 12 Co 4a 3.24 .
3 N 4a 13 Fe 4a 1.90 .
3 N 4a 14 Fe 4a 1.90 .
3 N 4a 15 Fe 4a 3.56 .
3 N 4a 16 Fe 4a 3.21 .
4 N 4a 5 Co 4a 3.57 .
4 N 4a 6 Co 4a 3.24 .
4 N 4a 7 Co 4a 1.87 .
4 N 4a 8 Co 4a 1.87 .
4 N 4a 9 Co 4a 1.86 .
4 N 4a 10 Co 4a 3.25 .
4 N 4a 11 Co 4a 3.24 .
4 N 4a 12 Co 4a 1.87 .
4 N 4a 13 Fe 4a 1.90 .
4 N 4a 14 Fe 4a 1.90 .
4 N 4a 15 Fe 4a 3.21 .
4 N 4a 16 Fe 4a 3.56 .
5 Co 4a 6 Co 4a 2.67 .
5 Co 4a 7 Co 4a 4.58 .
5 Co 4a 8 Co 4a 3.71 .
5 Co 4a 9 Co 4a 2.65 .
5 Co 4a 10 Co 4a 2.61 .
5 Co 4a 11 Co 4a 2.64 .
5 Co 4a 12 Co 4a 2.66 .
5 Co 4a 13 Fe 4a 2.63 .
5 Co 4a 14 Fe 4a 2.63 .
5 Co 4a 15 Fe 4a 2.65 .
5 Co 4a 16 Fe 4a 2.64 .
6 Co 4a 7 Co 4a 3.71 .
6 Co 4a 8 Co 4a 4.58 .
6 Co 4a 9 Co 4a 2.61 .
6 Co 4a 10 Co 4a 2.65 .
6 Co 4a 11 Co 4a 2.66 .
6 Co 4a 12 Co 4a 2.64 .
6 Co 4a 13 Fe 4a 2.63 .
6 Co 4a 14 Fe 4a 2.63 .
6 Co 4a 15 Fe 4a 2.64 .
6 Co 4a 16 Fe 4a 2.65 .
7 Co 4a 8 Co 4a 2.67 .
7 Co 4a 9 Co 4a 2.64 .
7 Co 4a 10 Co 4a 2.66 .
7 Co 4a 11 Co 4a 2.65 .
7 Co 4a 12 Co 4a 2.61 .
7 Co 4a 13 Fe 4a 2.65 .
7 Co 4a 14 Fe 4a 2.64 .
7 Co 4a 15 Fe 4a 2.63 .
7 Co 4a 16 Fe 4a 2.63 .
8 Co 4a 9 Co 4a 2.66 .
8 Co 4a 10 Co 4a 2.64 .
8 Co 4a 11 Co 4a 2.61 .
8 Co 4a 12 Co 4a 2.65 .
8 Co 4a 13 Fe 4a 2.64 .
8 Co 4a 14 Fe 4a 2.65 .
8 Co 4a 15 Fe 4a 2.63 .
8 Co 4a 16 Fe 4a 2.63 .
9 Co 4a 10 Co 4a 2.65 .
9 Co 4a 11 Co 4a 4.58 .
9 Co 4a 12 Co 4a 3.73 .
9 Co 4a 13 Fe 4a 2.65 .
9 Co 4a 14 Fe 4a 2.64 .
9 Co 4a 15 Fe 4a 2.63 .
9 Co 4a 16 Fe 4a 2.63 .
10 Co 4a 11 Co 4a 3.73 .
10 Co 4a 12 Co 4a 4.58 .
10 Co 4a 13 Fe 4a 2.64 .
10 Co 4a 14 Fe 4a 2.65 .
10 Co 4a 15 Fe 4a 2.63 .
10 Co 4a 16 Fe 4a 2.63 .
11 Co 4a 12 Co 4a 2.65 .
11 Co 4a 13 Fe 4a 2.63 .
11 Co 4a 14 Fe 4a 2.63 .
11 Co 4a 15 Fe 4a 2.65 .
11 Co 4a 16 Fe 4a 2.64 .
12 Co 4a 13 Fe 4a 2.63 .
12 Co 4a 14 Fe 4a 2.63 .
12 Co 4a 15 Fe 4a 2.64 .
12 Co 4a 16 Fe 4a 2.65 .
13 Fe 4a 14 Fe 4a 2.66 .
13 Fe 4a 15 Fe 4a 4.58 .
13 Fe 4a 16 Fe 4a 3.72 .
14 Fe 4a 15 Fe 4a 3.72 .
14 Fe 4a 16 Fe 4a 4.58 .
15 Fe 4a 16 Fe 4a 2.66 .
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) = (8, 12, 12) 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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