Material:

Fe5Co3N2

ID:

MMD-350

Explore database:

Compounds with the same formula: Fe5Co3N2 (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

tetragonal

Space group number

115

Hermann-Mauguin

P-4m2

Hall

P -4 -2

Point group

-42m

Structure data:

Normalized formula

Fe5Co3N2

The number of formula units per unit cell

1

The total number of atoms per unit cell

10

The number of inequivalent sites per unit cell

7

Structure search

AGA search

Lattice parameters:

a (Å)

3.7535

b (Å)

3.7535

c (Å)

7.5330

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

106.131

Density (g/cm3)

7.573

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-36.8 meV/atom

Formation energy above hull

57.4 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe5Co3N2

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

16.56 μB/cell

Averaged magnetic moment

1.66 μB/atom

Magnetic polarization, Js = μ0Ms

1.82 T (= 1448.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.29 MJ/m3 (= -0.19 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.33

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 2e 0.000000 0.000000 0.750920 0.07 . .
2 N 2e 0.000000 0.000000 0.249080 0.07 . .
3 Co 1a 0.000000 0.000000 0.000000 1.29 . .
4 Co 2g 0.000000 0.500000 0.755060 1.25 . .
5 Co 2g 0.500000 0.000000 0.244940 1.25 . .
6 Fe 1b 0.500000 0.500000 0.000000 2.75 . .
7 Fe 1d 0.000000 0.000000 0.500000 2.07 . .
8 Fe 2g 0.000000 0.500000 0.243060 2.01 . .
9 Fe 2g 0.500000 0.000000 0.756940 2.01 . .
10 Fe 1c 0.500000 0.500000 0.500000 2.74 . .
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 2e 2 N 2e 3.75 .
1 N 2e 3 Co 1a 1.88 .
1 N 2e 4 Co 2g 1.88 .
1 N 2e 5 Co 2g 4.17 .
1 N 2e 6 Fe 1b 3.25 .
1 N 2e 7 Fe 1d 1.89 .
1 N 2e 8 Fe 2g 4.16 .
1 N 2e 9 Fe 2g 1.88 .
1 N 2e 10 Fe 1c 3.26 .
2 N 2e 3 Co 1a 1.88 .
2 N 2e 4 Co 2g 4.17 .
2 N 2e 5 Co 2g 1.88 .
2 N 2e 6 Fe 1b 3.25 .
2 N 2e 7 Fe 1d 1.89 .
2 N 2e 8 Fe 2g 1.88 .
2 N 2e 9 Fe 2g 4.16 .
2 N 2e 10 Fe 1c 3.26 .
3 Co 1a 4 Co 2g 2.63 .
3 Co 1a 5 Co 2g 2.63 .
3 Co 1a 6 Fe 1b 2.65 .
3 Co 1a 7 Fe 1d 3.77 .
3 Co 1a 8 Fe 2g 2.62 .
3 Co 1a 9 Fe 2g 2.62 .
3 Co 1a 10 Fe 1c 4.61 .
4 Co 2g 5 Co 2g 4.55 .
4 Co 2g 6 Fe 1b 2.63 .
4 Co 2g 7 Fe 1d 2.69 .
4 Co 2g 8 Fe 2g 3.68 .
4 Co 2g 9 Fe 2g 2.65 .
4 Co 2g 10 Fe 1c 2.69 .
5 Co 2g 6 Fe 1b 2.63 .
5 Co 2g 7 Fe 1d 2.69 .
5 Co 2g 8 Fe 2g 2.65 .
5 Co 2g 9 Fe 2g 3.68 .
5 Co 2g 10 Fe 1c 2.69 .
6 Fe 1b 7 Fe 1d 4.61 .
6 Fe 1b 8 Fe 2g 2.62 .
6 Fe 1b 9 Fe 2g 2.62 .
6 Fe 1b 10 Fe 1c 3.77 .
7 Fe 1d 8 Fe 2g 2.70 .
7 Fe 1d 9 Fe 2g 2.70 .
7 Fe 1d 10 Fe 1c 2.65 .
8 Fe 2g 9 Fe 2g 4.52 .
8 Fe 2g 10 Fe 1c 2.70 .
9 Fe 2g 10 Fe 1c 2.70 .
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, 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

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