Material:

Fe2CoN

ID:

MMD-15

Explore database:

Compounds with the same formula: Fe2CoN (5 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

Fe2CoN

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)

3.8436

b (Å)

3.7301

c (Å)

11.2326

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

161.040

Density (g/cm3)

7.615

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-1.8 meV/atom

Formation energy above hull

98.8 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe2CoN

5 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

22.36 μB/cell

Averaged magnetic moment

1.40 μB/atom

Magnetic polarization, Js = μ0Ms

1.62 T (= 1289.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

2.02 MJ/m3 (= 2.04 meV/cell)

Magnetic anisotropy constant, Kb-c

2.02 MJ/m3 (= 2.03 meV/cell)

Magnetic anisotropy constant, Kb-a

-0.00 MJ/m3 (= -0.00 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.99

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 -0.01 . .
2 N 2a 0.000000 0.500000 0.500000 -0.01 . .
3 N 2b 0.500000 0.000000 0.177720 -0.01 . .
4 N 2b 0.500000 0.500000 0.677720 -0.01 . .
5 Co 2a 0.000000 0.000000 0.834870 1.43 . .
6 Co 2a 0.000000 0.500000 0.334870 1.43 . .
7 Co 2b 0.500000 0.000000 0.674420 0.96 . .
8 Co 2b 0.500000 0.500000 0.174420 0.96 . .
9 Fe 2b 0.500000 0.000000 0.345670 2.29 . .
10 Fe 2b 0.500000 0.500000 0.845670 2.29 . .
11 Fe 2b 0.500000 0.000000 0.997040 1.92 . .
12 Fe 2b 0.500000 0.500000 0.497040 1.92 . .
13 Fe 2a 0.000000 0.000000 0.499170 1.89 . .
14 Fe 2a 0.000000 0.500000 0.999170 1.89 . .
15 Fe 2a 0.000000 0.000000 0.186060 2.04 . .
16 Fe 2a 0.000000 0.500000 0.686060 2.04 . .
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 5.92 .
1 N 2a 3 N 2b 2.77 .
1 N 2a 4 N 2b 4.50 .
1 N 2a 5 Co 2a 1.85 .
1 N 2a 6 Co 2a 4.20 .
1 N 2a 7 Co 2b 4.13 .
1 N 2a 8 Co 2b 3.32 .
1 N 2a 9 Fe 2b 4.33 .
1 N 2a 10 Fe 2b 3.19 .
1 N 2a 11 Fe 2b 1.92 .
1 N 2a 12 Fe 2b 6.19 .
1 N 2a 13 Fe 2a 5.61 .
1 N 2a 14 Fe 2a 1.87 .
1 N 2a 15 Fe 2a 2.09 .
1 N 2a 16 Fe 2a 3.99 .
2 N 2a 3 N 2b 4.50 .
2 N 2a 4 N 2b 2.77 .
2 N 2a 5 Co 2a 4.20 .
2 N 2a 6 Co 2a 1.85 .
2 N 2a 7 Co 2b 3.32 .
2 N 2a 8 Co 2b 4.13 .
2 N 2a 9 Fe 2b 3.19 .
2 N 2a 10 Fe 2b 4.33 .
2 N 2a 11 Fe 2b 6.19 .
2 N 2a 12 Fe 2b 1.92 .
2 N 2a 13 Fe 2a 1.87 .
2 N 2a 14 Fe 2a 5.61 .
2 N 2a 15 Fe 2a 3.99 .
2 N 2a 16 Fe 2a 2.09 .
3 N 2b 4 N 2b 5.92 .
3 N 2b 5 Co 2a 4.30 .
3 N 2b 6 Co 2a 3.21 .
3 N 2b 7 Co 2b 5.58 .
3 N 2b 8 Co 2b 1.87 .
3 N 2b 9 Fe 2b 1.89 .
3 N 2b 10 Fe 2b 4.17 .
3 N 2b 11 Fe 2b 2.03 .
3 N 2b 12 Fe 2b 4.04 .
3 N 2b 13 Fe 2a 4.09 .
3 N 2b 14 Fe 2a 3.35 .
3 N 2b 15 Fe 2a 1.92 .
3 N 2b 16 Fe 2a 6.14 .
4 N 2b 5 Co 2a 3.21 .
4 N 2b 6 Co 2a 4.30 .
4 N 2b 7 Co 2b 1.87 .
4 N 2b 8 Co 2b 5.58 .
4 N 2b 9 Fe 2b 4.17 .
4 N 2b 10 Fe 2b 1.89 .
4 N 2b 11 Fe 2b 4.04 .
4 N 2b 12 Fe 2b 2.03 .
4 N 2b 13 Fe 2a 3.35 .
4 N 2b 14 Fe 2a 4.09 .
4 N 2b 15 Fe 2a 6.14 .
4 N 2b 16 Fe 2a 1.92 .
5 Co 2a 6 Co 2a 5.92 .
5 Co 2a 7 Co 2b 2.63 .
5 Co 2a 8 Co 2b 4.66 .
5 Co 2a 9 Fe 2b 5.82 .
5 Co 2a 10 Fe 2b 2.68 .
5 Co 2a 11 Fe 2b 2.65 .
5 Co 2a 12 Fe 2b 4.64 .
5 Co 2a 13 Fe 2a 3.77 .
5 Co 2a 14 Fe 2a 2.62 .
5 Co 2a 15 Fe 2a 3.94 .
5 Co 2a 16 Fe 2a 2.50 .
6 Co 2a 7 Co 2b 4.66 .
6 Co 2a 8 Co 2b 2.63 .
6 Co 2a 9 Fe 2b 2.68 .
6 Co 2a 10 Fe 2b 5.82 .
6 Co 2a 11 Fe 2b 4.64 .
6 Co 2a 12 Fe 2b 2.65 .
6 Co 2a 13 Fe 2a 2.62 .
6 Co 2a 14 Fe 2a 3.77 .
6 Co 2a 15 Fe 2a 2.50 .
6 Co 2a 16 Fe 2a 3.94 .
7 Co 2b 8 Co 2b 5.92 .
7 Co 2b 9 Fe 2b 3.69 .
7 Co 2b 10 Fe 2b 2.68 .
7 Co 2b 11 Fe 2b 3.62 .
7 Co 2b 12 Fe 2b 2.73 .
7 Co 2b 13 Fe 2a 2.75 .
7 Co 2b 14 Fe 2a 4.53 .
7 Co 2b 15 Fe 2a 5.81 .
7 Co 2b 16 Fe 2a 2.68 .
8 Co 2b 9 Fe 2b 2.68 .
8 Co 2b 10 Fe 2b 3.69 .
8 Co 2b 11 Fe 2b 2.73 .
8 Co 2b 12 Fe 2b 3.62 .
8 Co 2b 13 Fe 2a 4.53 .
8 Co 2b 14 Fe 2a 2.75 .
8 Co 2b 15 Fe 2a 2.68 .
8 Co 2b 16 Fe 2a 5.81 .
9 Fe 2b 10 Fe 2b 5.92 .
9 Fe 2b 11 Fe 2b 3.92 .
9 Fe 2b 12 Fe 2b 2.52 .
9 Fe 2b 13 Fe 2a 2.58 .
9 Fe 2b 14 Fe 2a 4.72 .
9 Fe 2b 15 Fe 2a 2.63 .
9 Fe 2b 16 Fe 2a 4.67 .
10 Fe 2b 11 Fe 2b 2.52 .
10 Fe 2b 12 Fe 2b 3.92 .
10 Fe 2b 13 Fe 2a 4.72 .
10 Fe 2b 14 Fe 2a 2.58 .
10 Fe 2b 15 Fe 2a 4.67 .
10 Fe 2b 16 Fe 2a 2.63 .
11 Fe 2b 12 Fe 2b 5.92 .
11 Fe 2b 13 Fe 2a 5.91 .
11 Fe 2b 14 Fe 2a 2.68 .
11 Fe 2b 15 Fe 2a 2.86 .
11 Fe 2b 16 Fe 2a 4.40 .
12 Fe 2b 13 Fe 2a 2.68 .
12 Fe 2b 14 Fe 2a 5.91 .
12 Fe 2b 15 Fe 2a 4.40 .
12 Fe 2b 16 Fe 2a 2.86 .
13 Fe 2a 14 Fe 2a 5.92 .
13 Fe 2a 15 Fe 2a 3.52 .
13 Fe 2a 16 Fe 2a 2.81 .
14 Fe 2a 15 Fe 2a 2.81 .
14 Fe 2a 16 Fe 2a 3.52 .
15 Fe 2a 16 Fe 2a 5.92 .
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, 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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