Material:

FeCo3N

ID:

MMD-22

Explore database:

Compounds with the same formula: FeCo3N (3 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

tetragonal

Space group number

107

Hermann-Mauguin

I4mm

Hall

I 4 -2

Point group

4mm

Structure data:

Normalized formula

FeCo3N

The number of formula units per unit cell

4

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

8

Structure search

AGA search

Lattice parameters:

a (Å)

3.7274

b (Å)

3.7274

c (Å)

14.9484

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

207.684

Density (g/cm3)

7.888

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

11.3 meV/atom

Formation energy above hull

64.5 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: FeCo3N

3 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

29.35 μB/cell

Averaged magnetic moment

1.47 μB/atom

Magnetic polarization, Js = μ0Ms

1.65 T (= 1313.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.27 MJ/m3 (= 1.65 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.77

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 0.12 . .
2 N 2a 0.500000 0.500000 0.500000 0.12 . .
3 N 2a 0.000000 0.000000 0.746150 0.09 . .
4 N 2a 0.500000 0.500000 0.246150 0.09 . .
5 Co 2a 0.000000 0.000000 0.125020 1.61 . .
6 Co 2a 0.500000 0.500000 0.625020 1.61 . .
7 Co 4b 0.000000 0.500000 0.996730 1.34 . .
8 Co 4b 0.500000 0.000000 0.996730 1.34 . .
9 Co 4b 0.500000 0.000000 0.496730 1.34 . .
10 Co 4b 0.000000 0.500000 0.496730 1.34 . .
11 Co 2a 0.000000 0.000000 0.873240 1.43 . .
12 Co 2a 0.500000 0.500000 0.373240 1.43 . .
13 Co 4b 0.000000 0.500000 0.250430 1.33 . .
14 Co 4b 0.500000 0.000000 0.250430 1.33 . .
15 Co 4b 0.500000 0.000000 0.750430 1.33 . .
16 Co 4b 0.000000 0.500000 0.750430 1.33 . .
17 Fe 2a 0.000000 0.000000 0.373500 2.80 . .
18 Fe 2a 0.500000 0.500000 0.873500 2.80 . .
19 Fe 2a 0.000000 0.000000 0.619650 2.55 . .
20 Fe 2a 0.500000 0.500000 0.119650 2.55 . .
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 7.93 .
1 N 2a 3 N 2a 3.79 .
1 N 2a 4 N 2a 4.53 .
1 N 2a 5 Co 2a 1.87 .
1 N 2a 6 Co 2a 6.19 .
1 N 2a 7 Co 4b 1.86 .
1 N 2a 8 Co 4b 1.86 .
1 N 2a 9 Co 4b 7.66 .
1 N 2a 10 Co 4b 7.66 .
1 N 2a 11 Co 2a 1.89 .
1 N 2a 12 Co 2a 6.17 .
1 N 2a 13 Co 4b 4.18 .
1 N 2a 14 Co 4b 4.18 .
1 N 2a 15 Co 4b 4.17 .
1 N 2a 16 Co 4b 4.17 .
1 N 2a 17 Fe 2a 5.58 .
1 N 2a 18 Fe 2a 3.24 .
1 N 2a 19 Fe 2a 5.69 .
1 N 2a 20 Fe 2a 3.19 .
2 N 2a 3 N 2a 4.53 .
2 N 2a 4 N 2a 3.79 .
2 N 2a 5 Co 2a 6.19 .
2 N 2a 6 Co 2a 1.87 .
2 N 2a 7 Co 4b 7.66 .
2 N 2a 8 Co 4b 7.66 .
2 N 2a 9 Co 4b 1.86 .
2 N 2a 10 Co 4b 1.86 .
2 N 2a 11 Co 2a 6.17 .
2 N 2a 12 Co 2a 1.89 .
2 N 2a 13 Co 4b 4.17 .
2 N 2a 14 Co 4b 4.17 .
2 N 2a 15 Co 4b 4.18 .
2 N 2a 16 Co 4b 4.18 .
2 N 2a 17 Fe 2a 3.24 .
2 N 2a 18 Fe 2a 5.58 .
2 N 2a 19 Fe 2a 3.19 .
2 N 2a 20 Fe 2a 5.69 .
3 N 2a 4 N 2a 7.93 .
3 N 2a 5 Co 2a 5.66 .
3 N 2a 6 Co 2a 3.20 .
3 N 2a 7 Co 4b 4.18 .
3 N 2a 8 Co 4b 4.18 .
3 N 2a 9 Co 4b 4.17 .
3 N 2a 10 Co 4b 4.17 .
3 N 2a 11 Co 2a 1.90 .
3 N 2a 12 Co 2a 6.17 .
3 N 2a 13 Co 4b 7.64 .
3 N 2a 14 Co 4b 7.64 .
3 N 2a 15 Co 4b 1.86 .
3 N 2a 16 Co 4b 1.86 .
3 N 2a 17 Fe 2a 5.57 .
3 N 2a 18 Fe 2a 3.25 .
3 N 2a 19 Fe 2a 1.89 .
3 N 2a 20 Fe 2a 6.17 .
4 N 2a 5 Co 2a 3.20 .
4 N 2a 6 Co 2a 5.66 .
4 N 2a 7 Co 4b 4.17 .
4 N 2a 8 Co 4b 4.17 .
4 N 2a 9 Co 4b 4.18 .
4 N 2a 10 Co 4b 4.18 .
4 N 2a 11 Co 2a 6.17 .
4 N 2a 12 Co 2a 1.90 .
4 N 2a 13 Co 4b 1.86 .
4 N 2a 14 Co 4b 1.86 .
4 N 2a 15 Co 4b 7.64 .
4 N 2a 16 Co 4b 7.64 .
4 N 2a 17 Fe 2a 3.25 .
4 N 2a 18 Fe 2a 5.57 .
4 N 2a 19 Fe 2a 6.17 .
4 N 2a 20 Fe 2a 1.89 .
5 Co 2a 6 Co 2a 7.93 .
5 Co 2a 7 Co 4b 2.67 .
5 Co 2a 8 Co 4b 2.67 .
5 Co 2a 9 Co 4b 5.86 .
5 Co 2a 10 Co 4b 5.86 .
5 Co 2a 11 Co 2a 3.76 .
5 Co 2a 12 Co 2a 4.55 .
5 Co 2a 13 Co 4b 2.64 .
5 Co 2a 14 Co 4b 2.64 .
5 Co 2a 15 Co 4b 5.90 .
5 Co 2a 16 Co 4b 5.90 .
5 Co 2a 17 Fe 2a 3.71 .
5 Co 2a 18 Fe 2a 4.59 .
5 Co 2a 19 Fe 2a 7.39 .
5 Co 2a 20 Fe 2a 2.64 .
6 Co 2a 7 Co 4b 5.86 .
6 Co 2a 8 Co 4b 5.86 .
6 Co 2a 9 Co 4b 2.67 .
6 Co 2a 10 Co 4b 2.67 .
6 Co 2a 11 Co 2a 4.55 .
6 Co 2a 12 Co 2a 3.76 .
6 Co 2a 13 Co 4b 5.90 .
6 Co 2a 14 Co 4b 5.90 .
6 Co 2a 15 Co 4b 2.64 .
6 Co 2a 16 Co 4b 2.64 .
6 Co 2a 17 Fe 2a 4.59 .
6 Co 2a 18 Fe 2a 3.71 .
6 Co 2a 19 Fe 2a 2.64 .
6 Co 2a 20 Fe 2a 7.39 .
7 Co 4b 8 Co 4b 2.64 .
7 Co 4b 9 Co 4b 7.93 .
7 Co 4b 10 Co 4b 7.47 .
7 Co 4b 11 Co 2a 2.62 .
7 Co 4b 12 Co 2a 5.93 .
7 Co 4b 13 Co 4b 3.79 .
7 Co 4b 14 Co 4b 4.62 .
7 Co 4b 15 Co 4b 4.53 .
7 Co 4b 16 Co 4b 3.68 .
7 Co 4b 17 Fe 2a 5.93 .
7 Co 4b 18 Fe 2a 2.62 .
7 Co 4b 19 Fe 2a 5.94 .
7 Co 4b 20 Fe 2a 2.62 .
8 Co 4b 9 Co 4b 7.47 .
8 Co 4b 10 Co 4b 7.93 .
8 Co 4b 11 Co 2a 2.62 .
8 Co 4b 12 Co 2a 5.93 .
8 Co 4b 13 Co 4b 4.62 .
8 Co 4b 14 Co 4b 3.79 .
8 Co 4b 15 Co 4b 3.68 .
8 Co 4b 16 Co 4b 4.53 .
8 Co 4b 17 Fe 2a 5.93 .
8 Co 4b 18 Fe 2a 2.62 .
8 Co 4b 19 Fe 2a 5.94 .
8 Co 4b 20 Fe 2a 2.62 .
9 Co 4b 10 Co 4b 2.64 .
9 Co 4b 11 Co 2a 5.93 .
9 Co 4b 12 Co 2a 2.62 .
9 Co 4b 13 Co 4b 4.53 .
9 Co 4b 14 Co 4b 3.68 .
9 Co 4b 15 Co 4b 3.79 .
9 Co 4b 16 Co 4b 4.62 .
9 Co 4b 17 Fe 2a 2.62 .
9 Co 4b 18 Fe 2a 5.93 .
9 Co 4b 19 Fe 2a 2.62 .
9 Co 4b 20 Fe 2a 5.94 .
10 Co 4b 11 Co 2a 5.93 .
10 Co 4b 12 Co 2a 2.62 .
10 Co 4b 13 Co 4b 3.68 .
10 Co 4b 14 Co 4b 4.53 .
10 Co 4b 15 Co 4b 4.62 .
10 Co 4b 16 Co 4b 3.79 .
10 Co 4b 17 Fe 2a 2.62 .
10 Co 4b 18 Fe 2a 5.93 .
10 Co 4b 19 Fe 2a 2.62 .
10 Co 4b 20 Fe 2a 5.94 .
11 Co 2a 12 Co 2a 7.93 .
11 Co 2a 13 Co 4b 5.94 .
11 Co 2a 14 Co 4b 5.94 .
11 Co 2a 15 Co 4b 2.62 .
11 Co 2a 16 Co 4b 2.62 .
11 Co 2a 17 Fe 2a 7.47 .
11 Co 2a 18 Fe 2a 2.64 .
11 Co 2a 19 Fe 2a 3.79 .
11 Co 2a 20 Fe 2a 4.53 .
12 Co 2a 13 Co 4b 2.62 .
12 Co 2a 14 Co 4b 2.62 .
12 Co 2a 15 Co 4b 5.94 .
12 Co 2a 16 Co 4b 5.94 .
12 Co 2a 17 Fe 2a 2.64 .
12 Co 2a 18 Fe 2a 7.47 .
12 Co 2a 19 Fe 2a 4.53 .
12 Co 2a 20 Fe 2a 3.79 .
13 Co 4b 14 Co 4b 2.64 .
13 Co 4b 15 Co 4b 7.93 .
13 Co 4b 16 Co 4b 7.47 .
13 Co 4b 17 Fe 2a 2.62 .
13 Co 4b 18 Fe 2a 5.93 .
13 Co 4b 19 Fe 2a 5.83 .
13 Co 4b 20 Fe 2a 2.70 .
14 Co 4b 15 Co 4b 7.47 .
14 Co 4b 16 Co 4b 7.93 .
14 Co 4b 17 Fe 2a 2.62 .
14 Co 4b 18 Fe 2a 5.93 .
14 Co 4b 19 Fe 2a 5.83 .
14 Co 4b 20 Fe 2a 2.70 .
15 Co 4b 16 Co 4b 2.64 .
15 Co 4b 17 Fe 2a 5.93 .
15 Co 4b 18 Fe 2a 2.62 .
15 Co 4b 19 Fe 2a 2.70 .
15 Co 4b 20 Fe 2a 5.83 .
16 Co 4b 17 Fe 2a 5.93 .
16 Co 4b 18 Fe 2a 2.62 .
16 Co 4b 19 Fe 2a 2.70 .
16 Co 4b 20 Fe 2a 5.83 .
17 Fe 2a 18 Fe 2a 7.93 .
17 Fe 2a 19 Fe 2a 3.68 .
17 Fe 2a 20 Fe 2a 4.62 .
18 Fe 2a 19 Fe 2a 4.62 .
18 Fe 2a 20 Fe 2a 3.68 .
19 Fe 2a 20 Fe 2a 7.93 .
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, 4) 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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