Material:

Fe2CoN

ID:

MMD-14

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

63

Hermann-Mauguin

Cmcm

Hall

-C 2c 2

Point group

mmm

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

4

Structure search

AGA search

Lattice parameters:

a (Å)

3.7937

b (Å)

11.0999

c (Å)

3.8429

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

161.823

Density (g/cm3)

7.578

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-8.8 meV/atom

Formation energy above hull

91.8 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

23.95 μB/cell

Averaged magnetic moment

1.50 μB/atom

Magnetic polarization, Js = μ0Ms

1.72 T (= 1368.7 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.01 MJ/m3 (= 1.02 meV/cell)

Magnetic anisotropy constant, Kb-c

-1.80 MJ/m3 (= -1.82 meV/cell)

Magnetic anisotropy constant, Kb-a

-2.81 MJ/m3 (= -2.84 meV/cell)

Magnetic easy axis

b

Magnetic hardness parameter, κ

0.66

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4c 0.000000 0.910620 0.250000 0.00 . .
2 N 4c 0.000000 0.089380 0.750000 0.00 . .
3 N 4c 0.500000 0.410620 0.250000 0.00 . .
4 N 4c 0.500000 0.589380 0.750000 0.00 . .
5 Co 4c 0.000000 0.742320 0.250000 1.51 . .
6 Co 4c 0.000000 0.257680 0.750000 1.51 . .
7 Co 4c 0.500000 0.242320 0.250000 1.51 . .
8 Co 4c 0.500000 0.757680 0.750000 1.51 . .
9 Fe 4c 0.000000 0.095620 0.250000 2.07 . .
10 Fe 4c 0.000000 0.904380 0.750000 2.07 . .
11 Fe 4c 0.500000 0.595620 0.250000 2.07 . .
12 Fe 4c 0.500000 0.404380 0.750000 2.07 . .
13 Fe 4c 0.000000 0.410800 0.250000 2.08 . .
14 Fe 4c 0.000000 0.589200 0.750000 2.08 . .
15 Fe 4c 0.500000 0.910800 0.250000 2.08 . .
16 Fe 4c 0.500000 0.089200 0.750000 2.08 . .
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 4c 2 N 4c 2.76 .
1 N 4c 3 N 4c 5.87 .
1 N 4c 4 N 4c 4.47 .
1 N 4c 5 Co 4c 1.87 .
1 N 4c 6 Co 4c 4.30 .
1 N 4c 7 Co 4c 4.14 .
1 N 4c 8 Co 4c 3.19 .
1 N 4c 9 Fe 4c 2.05 .
1 N 4c 10 Fe 4c 1.92 .
1 N 4c 11 Fe 4c 3.98 .
1 N 4c 12 Fe 4c 6.11 .
1 N 4c 13 Fe 4c 5.55 .
1 N 4c 14 Fe 4c 4.05 .
1 N 4c 15 Fe 4c 1.90 .
1 N 4c 16 Fe 4c 3.35 .
2 N 4c 3 N 4c 4.47 .
2 N 4c 4 N 4c 5.87 .
2 N 4c 5 Co 4c 4.30 .
2 N 4c 6 Co 4c 1.87 .
2 N 4c 7 Co 4c 3.19 .
2 N 4c 8 Co 4c 4.14 .
2 N 4c 9 Fe 4c 1.92 .
2 N 4c 10 Fe 4c 2.05 .
2 N 4c 11 Fe 4c 6.11 .
2 N 4c 12 Fe 4c 3.98 .
2 N 4c 13 Fe 4c 4.05 .
2 N 4c 14 Fe 4c 5.55 .
2 N 4c 15 Fe 4c 3.35 .
2 N 4c 16 Fe 4c 1.90 .
3 N 4c 4 N 4c 2.76 .
3 N 4c 5 Co 4c 4.14 .
3 N 4c 6 Co 4c 3.19 .
3 N 4c 7 Co 4c 1.87 .
3 N 4c 8 Co 4c 4.30 .
3 N 4c 9 Fe 4c 3.98 .
3 N 4c 10 Fe 4c 6.11 .
3 N 4c 11 Fe 4c 2.05 .
3 N 4c 12 Fe 4c 1.92 .
3 N 4c 13 Fe 4c 1.90 .
3 N 4c 14 Fe 4c 3.35 .
3 N 4c 15 Fe 4c 5.55 .
3 N 4c 16 Fe 4c 4.05 .
4 N 4c 5 Co 4c 3.19 .
4 N 4c 6 Co 4c 4.14 .
4 N 4c 7 Co 4c 4.30 .
4 N 4c 8 Co 4c 1.87 .
4 N 4c 9 Fe 4c 6.11 .
4 N 4c 10 Fe 4c 3.98 .
4 N 4c 11 Fe 4c 1.92 .
4 N 4c 12 Fe 4c 2.05 .
4 N 4c 13 Fe 4c 3.35 .
4 N 4c 14 Fe 4c 1.90 .
4 N 4c 15 Fe 4c 4.05 .
4 N 4c 16 Fe 4c 5.55 .
5 Co 4c 6 Co 4c 5.71 .
5 Co 4c 7 Co 4c 5.87 .
5 Co 4c 8 Co 4c 2.71 .
5 Co 4c 9 Fe 4c 3.92 .
5 Co 4c 10 Fe 4c 2.63 .
5 Co 4c 11 Fe 4c 2.50 .
5 Co 4c 12 Fe 4c 4.62 .
5 Co 4c 13 Fe 4c 3.68 .
5 Co 4c 14 Fe 4c 2.57 .
5 Co 4c 15 Fe 4c 2.66 .
5 Co 4c 16 Fe 4c 4.70 .
6 Co 4c 7 Co 4c 2.71 .
6 Co 4c 8 Co 4c 5.87 .
6 Co 4c 9 Fe 4c 2.63 .
6 Co 4c 10 Fe 4c 3.92 .
6 Co 4c 11 Fe 4c 4.62 .
6 Co 4c 12 Fe 4c 2.50 .
6 Co 4c 13 Fe 4c 2.57 .
6 Co 4c 14 Fe 4c 3.68 .
6 Co 4c 15 Fe 4c 4.70 .
6 Co 4c 16 Fe 4c 2.66 .
7 Co 4c 8 Co 4c 5.71 .
7 Co 4c 9 Fe 4c 2.50 .
7 Co 4c 10 Fe 4c 4.62 .
7 Co 4c 11 Fe 4c 3.92 .
7 Co 4c 12 Fe 4c 2.63 .
7 Co 4c 13 Fe 4c 2.66 .
7 Co 4c 14 Fe 4c 4.70 .
7 Co 4c 15 Fe 4c 3.68 .
7 Co 4c 16 Fe 4c 2.57 .
8 Co 4c 9 Fe 4c 4.62 .
8 Co 4c 10 Fe 4c 2.50 .
8 Co 4c 11 Fe 4c 2.63 .
8 Co 4c 12 Fe 4c 3.92 .
8 Co 4c 13 Fe 4c 4.70 .
8 Co 4c 14 Fe 4c 2.66 .
8 Co 4c 15 Fe 4c 2.57 .
8 Co 4c 16 Fe 4c 3.68 .
9 Fe 4c 10 Fe 4c 2.86 .
9 Fe 4c 11 Fe 4c 5.87 .
9 Fe 4c 12 Fe 4c 4.36 .
9 Fe 4c 13 Fe 4c 3.50 .
9 Fe 4c 14 Fe 4c 5.81 .
9 Fe 4c 15 Fe 4c 2.79 .
9 Fe 4c 16 Fe 4c 2.70 .
10 Fe 4c 11 Fe 4c 4.36 .
10 Fe 4c 12 Fe 4c 5.87 .
10 Fe 4c 13 Fe 4c 5.81 .
10 Fe 4c 14 Fe 4c 3.50 .
10 Fe 4c 15 Fe 4c 2.70 .
10 Fe 4c 16 Fe 4c 2.79 .
11 Fe 4c 12 Fe 4c 2.86 .
11 Fe 4c 13 Fe 4c 2.79 .
11 Fe 4c 14 Fe 4c 2.70 .
11 Fe 4c 15 Fe 4c 3.50 .
11 Fe 4c 16 Fe 4c 5.81 .
12 Fe 4c 13 Fe 4c 2.70 .
12 Fe 4c 14 Fe 4c 2.79 .
12 Fe 4c 15 Fe 4c 5.81 .
12 Fe 4c 16 Fe 4c 3.50 .
13 Fe 4c 14 Fe 4c 2.76 .
13 Fe 4c 15 Fe 4c 5.87 .
13 Fe 4c 16 Fe 4c 4.48 .
14 Fe 4c 15 Fe 4c 4.48 .
14 Fe 4c 16 Fe 4c 5.87 .
15 Fe 4c 16 Fe 4c 2.76 .
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, 6, 16) 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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