Material:

Fe2CoN2

ID:

MMD-2701

Explore database:

Compounds with the same formula: Fe2CoN2 (2 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

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/m

Structure data:

Normalized formula

Fe2CoN2

The number of formula units per unit cell

2

The total number of atoms per unit cell

10

The number of inequivalent sites per unit cell

3

Structure search

MP

Lattice parameters:

a (Å)

4.9898

b (Å)

3.0237

c (Å)

5.9950

α (deg.)

90.000

β (deg.)

92.381

γ (deg.)

90.000

Volume (Å3)

90.372

Density (g/cm3)

7.300

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

260.7 meV/atom

Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe2CoN2

2 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

2.84 μB/cell

Averaged magnetic moment

0.28 μB/atom

Magnetic polarization, Js = μ0Ms

0.37 T (= 294.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.78 MJ/m3 (= 0.44 meV/cell)

Magnetic anisotropy constant, Kb-c

1.13 MJ/m3 (= 0.64 meV/cell)

Magnetic anisotropy constant, Kb-a

0.36 MJ/m3 (= 0.20 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

2.81

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4i 0.662382 0.000000 0.829117 0.18 . .
2 Fe 4i 0.337618 0.000000 0.170883 0.18 . .
3 Fe 4i 0.162382 0.500000 0.829117 0.17 . .
4 Fe 4i 0.837618 0.500000 0.170883 0.17 . .
5 Co 2c 0.000000 0.000000 0.500000 0.97 . .
6 Co 2c 0.500000 0.500000 0.500000 0.97 . .
7 N 4i 0.684870 0.000000 0.280993 0.02 . .
8 N 4i 0.315130 0.000000 0.719007 0.02 . .
9 N 4i 0.184870 0.500000 0.280993 0.02 . .
10 N 4i 0.815130 0.500000 0.719007 0.02 . .
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 Fe 4i 2 Fe 4i 2.66 .
1 Fe 4i 3 Fe 4i 2.92 .
1 Fe 4i 4 Fe 4i 2.66 .
1 Fe 4i 5 Co 2c 2.65 .
1 Fe 4i 6 Co 2c 2.59 .
1 Fe 4i 7 N 4i 2.71 .
1 Fe 4i 8 N 4i 1.83 .
1 Fe 4i 9 N 4i 3.98 .
1 Fe 4i 10 N 4i 1.83 .
2 Fe 4i 3 Fe 4i 2.66 .
2 Fe 4i 4 Fe 4i 2.92 .
2 Fe 4i 5 Co 2c 2.65 .
2 Fe 4i 6 Co 2c 2.59 .
2 Fe 4i 7 N 4i 1.83 .
2 Fe 4i 8 N 4i 2.71 .
2 Fe 4i 9 N 4i 1.83 .
2 Fe 4i 10 N 4i 3.98 .
3 Fe 4i 4 Fe 4i 2.66 .
3 Fe 4i 5 Co 2c 2.59 .
3 Fe 4i 6 Co 2c 2.65 .
3 Fe 4i 7 N 4i 3.98 .
3 Fe 4i 8 N 4i 1.83 .
3 Fe 4i 9 N 4i 2.71 .
3 Fe 4i 10 N 4i 1.83 .
4 Fe 4i 5 Co 2c 2.59 .
4 Fe 4i 6 Co 2c 2.65 .
4 Fe 4i 7 N 4i 1.83 .
4 Fe 4i 8 N 4i 3.98 .
4 Fe 4i 9 N 4i 1.83 .
4 Fe 4i 10 N 4i 2.71 .
5 Co 2c 6 Co 2c 2.92 .
5 Co 2c 7 N 4i 2.01 .
5 Co 2c 8 N 4i 2.01 .
5 Co 2c 9 N 4i 2.23 .
5 Co 2c 10 N 4i 2.23 .
6 Co 2c 7 N 4i 2.23 .
6 Co 2c 8 N 4i 2.23 .
6 Co 2c 9 N 4i 2.01 .
6 Co 2c 10 N 4i 2.01 .
7 N 4i 8 N 4i 3.27 .
7 N 4i 9 N 4i 2.92 .
7 N 4i 10 N 4i 3.08 .
8 N 4i 9 N 4i 3.08 .
8 N 4i 10 N 4i 2.92 .
9 N 4i 10 N 4i 3.27 .
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:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (10, 18, 8) 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

Materials Project: mp-1246435
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