Material:

Fe(CoN)2

ID:

MMD-2713

Explore database:

Compounds with the same formula: Fe(CoN)2 (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

tetragonal

Space group number

139

Hermann-Mauguin

I4/mmm

Hall

-I 4 2

Point group

4/mmm

Structure data:

Normalized formula

Fe(CoN)2

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)

2.7862

b (Å)

2.7862

c (Å)

11.6609

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

90.523

Density (g/cm3)

7.401

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

239.4 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: Fe(CoN)2

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

6.30 μB/cell

Averaged magnetic moment

0.63 μB/atom

Magnetic polarization, Js = μ0Ms

0.81 T (= 644.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.60 MJ/m3 (= -0.34 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

1.07

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2a 0.500000 0.500000 0.500000 2.13 . .
2 Fe 2a 0.000000 0.000000 0.000000 2.13 . .
3 Co 4e 0.000000 0.000000 0.662575 0.36 . .
4 Co 4e 0.000000 0.000000 0.337425 0.36 . .
5 Co 4e 0.500000 0.500000 0.162575 0.36 . .
6 Co 4e 0.500000 0.500000 0.837425 0.36 . .
7 N 4e 0.500000 0.500000 0.659669 0.03 . .
8 N 4e 0.500000 0.500000 0.340331 0.03 . .
9 N 4e 0.000000 0.000000 0.159669 0.03 . .
10 N 4e 0.000000 0.000000 0.840331 0.03 . .
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 2a 2 Fe 2a 6.15 .
1 Fe 2a 3 Co 4e 2.73 .
1 Fe 2a 4 Co 4e 2.73 .
1 Fe 2a 5 Co 4e 3.93 .
1 Fe 2a 6 Co 4e 3.93 .
1 Fe 2a 7 N 4e 1.86 .
1 Fe 2a 8 N 4e 1.86 .
1 Fe 2a 9 N 4e 4.43 .
1 Fe 2a 10 N 4e 4.43 .
2 Fe 2a 3 Co 4e 3.93 .
2 Fe 2a 4 Co 4e 3.93 .
2 Fe 2a 5 Co 4e 2.73 .
2 Fe 2a 6 Co 4e 2.73 .
2 Fe 2a 7 N 4e 4.43 .
2 Fe 2a 8 N 4e 4.43 .
2 Fe 2a 9 N 4e 1.86 .
2 Fe 2a 10 N 4e 1.86 .
3 Co 4e 4 Co 4e 3.79 .
3 Co 4e 5 Co 4e 6.15 .
3 Co 4e 6 Co 4e 2.84 .
3 Co 4e 7 N 4e 1.97 .
3 Co 4e 8 N 4e 4.24 .
3 Co 4e 9 N 4e 5.80 .
3 Co 4e 10 N 4e 2.07 .
4 Co 4e 5 Co 4e 2.84 .
4 Co 4e 6 Co 4e 6.15 .
4 Co 4e 7 N 4e 4.24 .
4 Co 4e 8 N 4e 1.97 .
4 Co 4e 9 N 4e 2.07 .
4 Co 4e 10 N 4e 5.80 .
5 Co 4e 6 Co 4e 3.79 .
5 Co 4e 7 N 4e 5.80 .
5 Co 4e 8 N 4e 2.07 .
5 Co 4e 9 N 4e 1.97 .
5 Co 4e 10 N 4e 4.24 .
6 Co 4e 7 N 4e 2.07 .
6 Co 4e 8 N 4e 5.80 .
6 Co 4e 9 N 4e 4.24 .
6 Co 4e 10 N 4e 1.97 .
7 N 4e 8 N 4e 3.72 .
7 N 4e 9 N 4e 6.15 .
7 N 4e 10 N 4e 2.88 .
8 N 4e 9 N 4e 2.88 .
8 N 4e 10 N 4e 6.15 .
9 N 4e 10 N 4e 3.72 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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) = (22, 22, 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

Materials Project: mp-1246772
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: