Material:

Fe5CoN

ID:

MMD-60

Explore database:

Compounds with the same formula: Fe5CoN (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

99

Hermann-Mauguin

P4mm

Hall

P 4 -2

Point group

4mm

Structure data:

Normalized formula

Fe5CoN

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

11

Structure search

AGA search

Lattice parameters:

a (Å)

3.8424

b (Å)

3.8424

c (Å)

10.3415

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

152.686

Density (g/cm3)

7.660

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-10.4 meV/atom

Formation energy above hull

56.9 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe5CoN

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

26.83 μB/cell

Averaged magnetic moment

1.92 μB/atom

Magnetic polarization, Js = μ0Ms

2.05 T (= 1631.3 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.52 MJ/m3 (= 1.45 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.68

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 1a 0.000000 0.000000 0.000000 0.02 . .
2 N 1a 0.000000 0.000000 0.638780 -0.02 . .
3 Co 1a 0.000000 0.000000 0.179970 1.42 . .
4 Co 1b 0.500000 0.500000 0.468260 1.79 . .
5 Fe 2c 0.500000 0.000000 0.637010 2.06 . .
6 Fe 2c 0.000000 0.500000 0.637010 2.06 . .
7 Fe 2c 0.500000 0.000000 0.003310 2.04 . .
8 Fe 2c 0.000000 0.500000 0.003310 2.04 . .
9 Fe 1a 0.000000 0.000000 0.461700 1.62 . .
10 Fe 2c 0.500000 0.000000 0.322400 2.37 . .
11 Fe 2c 0.000000 0.500000 0.322400 2.37 . .
12 Fe 1b 0.500000 0.500000 0.821360 2.67 . .
13 Fe 1b 0.500000 0.500000 0.163960 2.47 . .
14 Fe 1a 0.000000 0.000000 0.819030 1.99 . .
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 1a 2 N 1a 3.74 .
1 N 1a 3 Co 1a 1.86 .
1 N 1a 4 Co 1b 5.55 .
1 N 1a 5 Fe 2c 4.22 .
1 N 1a 6 Fe 2c 4.22 .
1 N 1a 7 Fe 2c 1.92 .
1 N 1a 8 Fe 2c 1.92 .
1 N 1a 9 Fe 1a 4.77 .
1 N 1a 10 Fe 2c 3.85 .
1 N 1a 11 Fe 2c 3.85 .
1 N 1a 12 Fe 1b 3.29 .
1 N 1a 13 Fe 1b 3.20 .
1 N 1a 14 Fe 1a 1.87 .
2 N 1a 3 Co 1a 4.74 .
2 N 1a 4 Co 1b 3.24 .
2 N 1a 5 Fe 2c 1.92 .
2 N 1a 6 Fe 2c 1.92 .
2 N 1a 7 Fe 2c 4.23 .
2 N 1a 8 Fe 2c 4.23 .
2 N 1a 9 Fe 1a 1.83 .
2 N 1a 10 Fe 2c 3.79 .
2 N 1a 11 Fe 2c 3.79 .
2 N 1a 12 Fe 1b 3.31 .
2 N 1a 13 Fe 1b 5.61 .
2 N 1a 14 Fe 1a 1.86 .
3 Co 1a 4 Co 1b 4.03 .
3 Co 1a 5 Fe 2c 5.10 .
3 Co 1a 6 Fe 2c 5.10 .
3 Co 1a 7 Fe 2c 2.65 .
3 Co 1a 8 Fe 2c 2.65 .
3 Co 1a 9 Fe 1a 2.91 .
3 Co 1a 10 Fe 2c 2.42 .
3 Co 1a 11 Fe 2c 2.42 .
3 Co 1a 12 Fe 1b 4.60 .
3 Co 1a 13 Fe 1b 2.72 .
3 Co 1a 14 Fe 1a 3.73 .
4 Co 1b 5 Fe 2c 2.60 .
4 Co 1b 6 Fe 2c 2.60 .
4 Co 1b 7 Fe 2c 5.18 .
4 Co 1b 8 Fe 2c 5.18 .
4 Co 1b 9 Fe 1a 2.72 .
4 Co 1b 10 Fe 2c 2.44 .
4 Co 1b 11 Fe 2c 2.44 .
4 Co 1b 12 Fe 1b 3.65 .
4 Co 1b 13 Fe 1b 3.15 .
4 Co 1b 14 Fe 1a 4.53 .
5 Fe 2c 6 Fe 2c 2.72 .
5 Fe 2c 7 Fe 2c 3.79 .
5 Fe 2c 8 Fe 2c 4.66 .
5 Fe 2c 9 Fe 1a 2.64 .
5 Fe 2c 10 Fe 2c 3.25 .
5 Fe 2c 11 Fe 2c 4.24 .
5 Fe 2c 12 Fe 1b 2.71 .
5 Fe 2c 13 Fe 1b 5.26 .
5 Fe 2c 14 Fe 1a 2.69 .
6 Fe 2c 7 Fe 2c 4.66 .
6 Fe 2c 8 Fe 2c 3.79 .
6 Fe 2c 9 Fe 1a 2.64 .
6 Fe 2c 10 Fe 2c 4.24 .
6 Fe 2c 11 Fe 2c 3.25 .
6 Fe 2c 12 Fe 1b 2.71 .
6 Fe 2c 13 Fe 1b 5.26 .
6 Fe 2c 14 Fe 1a 2.69 .
7 Fe 2c 8 Fe 2c 2.72 .
7 Fe 2c 9 Fe 1a 5.11 .
7 Fe 2c 10 Fe 2c 3.30 .
7 Fe 2c 11 Fe 2c 4.27 .
7 Fe 2c 12 Fe 1b 2.69 .
7 Fe 2c 13 Fe 1b 2.54 .
7 Fe 2c 14 Fe 1a 2.71 .
8 Fe 2c 9 Fe 1a 5.11 .
8 Fe 2c 10 Fe 2c 4.27 .
8 Fe 2c 11 Fe 2c 3.30 .
8 Fe 2c 12 Fe 1b 2.69 .
8 Fe 2c 13 Fe 1b 2.54 .
8 Fe 2c 14 Fe 1a 2.71 .
9 Fe 1a 10 Fe 2c 2.40 .
9 Fe 1a 11 Fe 2c 2.40 .
9 Fe 1a 12 Fe 1b 4.61 .
9 Fe 1a 13 Fe 1b 4.11 .
9 Fe 1a 14 Fe 1a 3.70 .
10 Fe 2c 11 Fe 2c 2.72 .
10 Fe 2c 12 Fe 1b 5.51 .
10 Fe 2c 13 Fe 1b 2.53 .
10 Fe 2c 14 Fe 1a 5.48 .
11 Fe 2c 12 Fe 1b 5.51 .
11 Fe 2c 13 Fe 1b 2.53 .
11 Fe 2c 14 Fe 1a 5.48 .
12 Fe 1b 13 Fe 1b 3.54 .
12 Fe 1b 14 Fe 1a 2.72 .
13 Fe 1b 14 Fe 1a 4.48 .
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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