Material:

Fe5Co3N

ID:

MMD-92

Explore database:

Compounds with the same formula: Fe5Co3N (12 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

123

Hermann-Mauguin

P4/mmm

Hall

-P 4 2

Point group

4/mmm

Structure data:

Normalized formula

Fe5Co3N

The number of formula units per unit cell

2

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

7

Structure search

AGA search

Lattice parameters:

a (Å)

5.6030

b (Å)

5.6030

c (Å)

6.2609

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

196.552

Density (g/cm3)

7.942

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-13.7 meV/atom

Formation energy above hull

68.7 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe5Co3N

12 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

33.90 μB/cell

Averaged magnetic moment

1.88 μB/atom

Magnetic polarization, Js = μ0Ms

2.01 T (= 1599.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

2.08 MJ/m3 (= 2.55 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.81

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 1d 0.500000 0.500000 0.500000 -0.05 . .
2 N 1a 0.000000 0.000000 0.000000 -0.06 . .
3 Co 2h 0.500000 0.500000 0.794830 1.24 . .
4 Co 2h 0.500000 0.500000 0.205170 1.24 . .
5 Co 4i 0.000000 0.500000 0.752010 1.85 . .
6 Co 4i 0.000000 0.500000 0.247990 1.85 . .
7 Co 4i 0.500000 0.000000 0.752010 1.85 . .
8 Co 4i 0.500000 0.000000 0.247990 1.85 . .
9 Fe 4k 0.744000 0.744000 0.500000 2.28 . .
10 Fe 4k 0.256000 0.256000 0.500000 2.28 . .
11 Fe 4k 0.256000 0.744000 0.500000 2.28 . .
12 Fe 4k 0.744000 0.256000 0.500000 2.28 . .
13 Fe 4j 0.244040 0.244040 0.000000 2.36 . .
14 Fe 4j 0.755960 0.755960 0.000000 2.36 . .
15 Fe 4j 0.755960 0.244040 0.000000 2.36 . .
16 Fe 4j 0.244040 0.755960 0.000000 2.36 . .
17 Fe 2g 0.000000 0.000000 0.293230 1.74 . .
18 Fe 2g 0.000000 0.000000 0.706770 1.74 . .
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 1d 2 N 1a 5.05 .
1 N 1d 3 Co 2h 1.85 .
1 N 1d 4 Co 2h 1.85 .
1 N 1d 5 Co 4i 3.22 .
1 N 1d 6 Co 4i 3.22 .
1 N 1d 7 Co 4i 3.22 .
1 N 1d 8 Co 4i 3.22 .
1 N 1d 9 Fe 4k 1.93 .
1 N 1d 10 Fe 4k 1.93 .
1 N 1d 11 Fe 4k 1.93 .
1 N 1d 12 Fe 4k 1.93 .
1 N 1d 13 Fe 4j 3.73 .
1 N 1d 14 Fe 4j 3.73 .
1 N 1d 15 Fe 4j 3.73 .
1 N 1d 16 Fe 4j 3.73 .
1 N 1d 17 Fe 2g 4.17 .
1 N 1d 18 Fe 2g 4.17 .
2 N 1a 3 Co 2h 4.16 .
2 N 1a 4 Co 2h 4.16 .
2 N 1a 5 Co 4i 3.20 .
2 N 1a 6 Co 4i 3.20 .
2 N 1a 7 Co 4i 3.20 .
2 N 1a 8 Co 4i 3.20 .
2 N 1a 9 Fe 4k 3.73 .
2 N 1a 10 Fe 4k 3.73 .
2 N 1a 11 Fe 4k 3.73 .
2 N 1a 12 Fe 4k 3.73 .
2 N 1a 13 Fe 4j 1.93 .
2 N 1a 14 Fe 4j 1.93 .
2 N 1a 15 Fe 4j 1.93 .
2 N 1a 16 Fe 4j 1.93 .
2 N 1a 17 Fe 2g 1.84 .
2 N 1a 18 Fe 2g 1.84 .
3 Co 2h 4 Co 2h 2.57 .
3 Co 2h 5 Co 4i 2.81 .
3 Co 2h 6 Co 4i 3.99 .
3 Co 2h 7 Co 4i 2.81 .
3 Co 2h 8 Co 4i 3.99 .
3 Co 2h 9 Fe 4k 2.67 .
3 Co 2h 10 Fe 4k 2.67 .
3 Co 2h 11 Fe 4k 2.67 .
3 Co 2h 12 Fe 4k 2.67 .
3 Co 2h 13 Fe 4j 2.40 .
3 Co 2h 14 Fe 4j 2.40 .
3 Co 2h 15 Fe 4j 2.40 .
3 Co 2h 16 Fe 4j 2.40 .
3 Co 2h 17 Fe 2g 5.04 .
3 Co 2h 18 Fe 2g 4.00 .
4 Co 2h 5 Co 4i 3.99 .
4 Co 2h 6 Co 4i 2.81 .
4 Co 2h 7 Co 4i 3.99 .
4 Co 2h 8 Co 4i 2.81 .
4 Co 2h 9 Fe 4k 2.67 .
4 Co 2h 10 Fe 4k 2.67 .
4 Co 2h 11 Fe 4k 2.67 .
4 Co 2h 12 Fe 4k 2.67 .
4 Co 2h 13 Fe 4j 2.40 .
4 Co 2h 14 Fe 4j 2.40 .
4 Co 2h 15 Fe 4j 2.40 .
4 Co 2h 16 Fe 4j 2.40 .
4 Co 2h 17 Fe 2g 4.00 .
4 Co 2h 18 Fe 2g 5.04 .
5 Co 4i 6 Co 4i 3.11 .
5 Co 4i 7 Co 4i 3.96 .
5 Co 4i 8 Co 4i 5.03 .
5 Co 4i 9 Fe 4k 2.53 .
5 Co 4i 10 Fe 4k 2.53 .
5 Co 4i 11 Fe 4k 2.53 .
5 Co 4i 12 Fe 4k 2.53 .
5 Co 4i 13 Fe 4j 2.52 .
5 Co 4i 14 Fe 4j 2.52 .
5 Co 4i 15 Fe 4j 2.52 .
5 Co 4i 16 Fe 4j 2.52 .
5 Co 4i 17 Fe 2g 4.01 .
5 Co 4i 18 Fe 2g 2.82 .
6 Co 4i 7 Co 4i 5.03 .
6 Co 4i 8 Co 4i 3.96 .
6 Co 4i 9 Fe 4k 2.53 .
6 Co 4i 10 Fe 4k 2.53 .
6 Co 4i 11 Fe 4k 2.53 .
6 Co 4i 12 Fe 4k 2.53 .
6 Co 4i 13 Fe 4j 2.52 .
6 Co 4i 14 Fe 4j 2.52 .
6 Co 4i 15 Fe 4j 2.52 .
6 Co 4i 16 Fe 4j 2.52 .
6 Co 4i 17 Fe 2g 2.82 .
6 Co 4i 18 Fe 2g 4.01 .
7 Co 4i 8 Co 4i 3.11 .
7 Co 4i 9 Fe 4k 2.53 .
7 Co 4i 10 Fe 4k 2.53 .
7 Co 4i 11 Fe 4k 2.53 .
7 Co 4i 12 Fe 4k 2.53 .
7 Co 4i 13 Fe 4j 2.52 .
7 Co 4i 14 Fe 4j 2.52 .
7 Co 4i 15 Fe 4j 2.52 .
7 Co 4i 16 Fe 4j 2.52 .
7 Co 4i 17 Fe 2g 4.01 .
7 Co 4i 18 Fe 2g 2.82 .
8 Co 4i 9 Fe 4k 2.53 .
8 Co 4i 10 Fe 4k 2.53 .
8 Co 4i 11 Fe 4k 2.53 .
8 Co 4i 12 Fe 4k 2.53 .
8 Co 4i 13 Fe 4j 2.52 .
8 Co 4i 14 Fe 4j 2.52 .
8 Co 4i 15 Fe 4j 2.52 .
8 Co 4i 16 Fe 4j 2.52 .
8 Co 4i 17 Fe 2g 2.82 .
8 Co 4i 18 Fe 2g 4.01 .
9 Fe 4k 10 Fe 4k 3.87 .
9 Fe 4k 11 Fe 4k 2.73 .
9 Fe 4k 12 Fe 4k 2.73 .
9 Fe 4k 13 Fe 4j 5.05 .
9 Fe 4k 14 Fe 4j 3.13 .
9 Fe 4k 15 Fe 4j 4.20 .
9 Fe 4k 16 Fe 4j 4.20 .
9 Fe 4k 17 Fe 2g 2.41 .
9 Fe 4k 18 Fe 2g 2.41 .
10 Fe 4k 11 Fe 4k 2.73 .
10 Fe 4k 12 Fe 4k 2.73 .
10 Fe 4k 13 Fe 4j 3.13 .
10 Fe 4k 14 Fe 4j 5.05 .
10 Fe 4k 15 Fe 4j 4.20 .
10 Fe 4k 16 Fe 4j 4.20 .
10 Fe 4k 17 Fe 2g 2.41 .
10 Fe 4k 18 Fe 2g 2.41 .
11 Fe 4k 12 Fe 4k 3.87 .
11 Fe 4k 13 Fe 4j 4.20 .
11 Fe 4k 14 Fe 4j 4.20 .
11 Fe 4k 15 Fe 4j 5.05 .
11 Fe 4k 16 Fe 4j 3.13 .
11 Fe 4k 17 Fe 2g 2.41 .
11 Fe 4k 18 Fe 2g 2.41 .
12 Fe 4k 13 Fe 4j 4.20 .
12 Fe 4k 14 Fe 4j 4.20 .
12 Fe 4k 15 Fe 4j 3.13 .
12 Fe 4k 16 Fe 4j 5.05 .
12 Fe 4k 17 Fe 2g 2.41 .
12 Fe 4k 18 Fe 2g 2.41 .
13 Fe 4j 14 Fe 4j 3.87 .
13 Fe 4j 15 Fe 4j 2.73 .
13 Fe 4j 16 Fe 4j 2.73 .
13 Fe 4j 17 Fe 2g 2.67 .
13 Fe 4j 18 Fe 2g 2.67 .
14 Fe 4j 15 Fe 4j 2.73 .
14 Fe 4j 16 Fe 4j 2.73 .
14 Fe 4j 17 Fe 2g 2.67 .
14 Fe 4j 18 Fe 2g 2.67 .
15 Fe 4j 16 Fe 4j 3.87 .
15 Fe 4j 17 Fe 2g 2.67 .
15 Fe 4j 18 Fe 2g 2.67 .
16 Fe 4j 17 Fe 2g 2.67 .
16 Fe 4j 18 Fe 2g 2.67 .
17 Fe 2g 18 Fe 2g 2.59 .
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) = (12, 12, 10) 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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