Material:

FeCo5N

ID:

MMD-50

Explore database:

Compounds with the same formula: FeCo5N (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

FeCo5N

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)

3.6822

b (Å)

3.6822

c (Å)

10.8865

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

147.604

Density (g/cm3)

8.202

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

23.9 meV/atom

Formation energy above hull

61.9 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: FeCo5N

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

20.41 μB/cell

Averaged magnetic moment

1.46 μB/atom

Magnetic polarization, Js = μ0Ms

1.61 T (= 1281.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-0.43 MJ/m3 (= -0.40 meV/cell)

Magnetic easy axis

ab plane

Magnetic hardness parameter, κ

0.46

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 0.06 . .
2 N 1a 0.000000 0.000000 0.351570 0.07 . .
3 Co 1a 0.000000 0.000000 0.522520 1.40 . .
4 Co 2c 0.500000 0.000000 0.003380 1.23 . .
5 Co 2c 0.000000 0.500000 0.003380 1.23 . .
6 Co 2c 0.500000 0.000000 0.348860 1.22 . .
7 Co 2c 0.000000 0.500000 0.348860 1.22 . .
8 Co 1a 0.000000 0.000000 0.827640 1.44 . .
9 Co 2c 0.500000 0.000000 0.680570 1.65 . .
10 Co 2c 0.000000 0.500000 0.680570 1.65 . .
11 Co 1b 0.500000 0.500000 0.176640 1.85 . .
12 Co 1b 0.500000 0.500000 0.827970 1.79 . .
13 Fe 1b 0.500000 0.500000 0.525890 2.68 . .
14 Fe 1a 0.000000 0.000000 0.175470 2.23 . .
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 3.83 .
1 N 1a 3 Co 1a 5.20 .
1 N 1a 4 Co 2c 1.84 .
1 N 1a 5 Co 2c 1.84 .
1 N 1a 6 Co 2c 4.22 .
1 N 1a 7 Co 2c 4.22 .
1 N 1a 8 Co 1a 1.88 .
1 N 1a 9 Co 2c 3.93 .
1 N 1a 10 Co 2c 3.93 .
1 N 1a 11 Co 1b 3.24 .
1 N 1a 12 Co 1b 3.21 .
1 N 1a 13 Fe 1b 5.78 .
1 N 1a 14 Fe 1a 1.91 .
2 N 1a 3 Co 1a 1.86 .
2 N 1a 4 Co 2c 4.21 .
2 N 1a 5 Co 2c 4.21 .
2 N 1a 6 Co 2c 1.84 .
2 N 1a 7 Co 2c 1.84 .
2 N 1a 8 Co 1a 5.18 .
2 N 1a 9 Co 2c 4.03 .
2 N 1a 10 Co 2c 4.03 .
2 N 1a 11 Co 1b 3.23 .
2 N 1a 12 Co 1b 5.80 .
2 N 1a 13 Fe 1b 3.22 .
2 N 1a 14 Fe 1a 1.92 .
3 Co 1a 4 Co 2c 5.55 .
3 Co 1a 5 Co 2c 5.55 .
3 Co 1a 6 Co 2c 2.64 .
3 Co 1a 7 Co 2c 2.64 .
3 Co 1a 8 Co 1a 3.32 .
3 Co 1a 9 Co 2c 2.52 .
3 Co 1a 10 Co 2c 2.52 .
3 Co 1a 11 Co 1b 4.58 .
3 Co 1a 12 Co 1b 4.22 .
3 Co 1a 13 Fe 1b 2.60 .
3 Co 1a 14 Fe 1a 3.78 .
4 Co 2c 5 Co 2c 2.60 .
4 Co 2c 6 Co 2c 3.76 .
4 Co 2c 7 Co 2c 4.57 .
4 Co 2c 8 Co 1a 2.66 .
4 Co 2c 9 Co 2c 3.51 .
4 Co 2c 10 Co 2c 4.37 .
4 Co 2c 11 Co 1b 2.64 .
4 Co 2c 12 Co 1b 2.65 .
4 Co 2c 13 Fe 1b 5.51 .
4 Co 2c 14 Fe 1a 2.63 .
5 Co 2c 6 Co 2c 4.57 .
5 Co 2c 7 Co 2c 3.76 .
5 Co 2c 8 Co 1a 2.66 .
5 Co 2c 9 Co 2c 4.37 .
5 Co 2c 10 Co 2c 3.51 .
5 Co 2c 11 Co 1b 2.64 .
5 Co 2c 12 Co 1b 2.65 .
5 Co 2c 13 Fe 1b 5.51 .
5 Co 2c 14 Fe 1a 2.63 .
6 Co 2c 7 Co 2c 2.60 .
6 Co 2c 8 Co 1a 5.53 .
6 Co 2c 9 Co 2c 3.61 .
6 Co 2c 10 Co 2c 4.45 .
6 Co 2c 11 Co 1b 2.63 .
6 Co 2c 12 Co 1b 5.53 .
6 Co 2c 13 Fe 1b 2.67 .
6 Co 2c 14 Fe 1a 2.64 .
7 Co 2c 8 Co 1a 5.53 .
7 Co 2c 9 Co 2c 4.45 .
7 Co 2c 10 Co 2c 3.61 .
7 Co 2c 11 Co 1b 2.63 .
7 Co 2c 12 Co 1b 5.53 .
7 Co 2c 13 Fe 1b 2.67 .
7 Co 2c 14 Fe 1a 2.64 .
8 Co 1a 9 Co 2c 2.44 .
8 Co 1a 10 Co 2c 2.44 .
8 Co 1a 11 Co 1b 4.61 .
8 Co 1a 12 Co 1b 2.60 .
8 Co 1a 13 Fe 1b 4.19 .
8 Co 1a 14 Fe 1a 3.79 .
9 Co 2c 10 Co 2c 2.60 .
9 Co 2c 11 Co 1b 5.71 .
9 Co 2c 12 Co 1b 2.44 .
9 Co 2c 13 Fe 1b 2.50 .
9 Co 2c 14 Fe 1a 5.69 .
10 Co 2c 11 Co 1b 5.71 .
10 Co 2c 12 Co 1b 2.44 .
10 Co 2c 13 Fe 1b 2.50 .
10 Co 2c 14 Fe 1a 5.69 .
11 Co 1b 12 Co 1b 3.80 .
11 Co 1b 13 Fe 1b 3.80 .
11 Co 1b 14 Fe 1a 2.60 .
12 Co 1b 13 Fe 1b 3.29 .
12 Co 1b 14 Fe 1a 4.59 .
13 Fe 1b 14 Fe 1a 4.62 .
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) = (18, 18, 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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