Material:

Fe5Co11N2

ID:

MMD-489

Explore database:

Compounds with the same formula: Fe5Co11N2 (1 entry 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

Fe5Co11N2

The number of formula units per unit cell

1

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

10

Structure search

AGA search

Lattice parameters:

a (Å)

5.1060

b (Å)

5.1060

c (Å)

7.2390

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

188.730

Density (g/cm3)

8.407

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-21.2 meV/atom

Formation energy above hull

31.1 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe5Co11N2

1 entry 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

25.29 μB/cell

Averaged magnetic moment

1.41 μB/atom

Magnetic polarization, Js = μ0Ms

1.56 T (= 1241.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.20 MJ/m3 (= 0.23 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.32

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 1b 0.500000 0.500000 0.998580 -0.02 . .
2 N 1a 0.000000 0.000000 0.500730 -0.03 . .
3 Co 4d 0.243170 0.243170 0.999990 1.05 . .
4 Co 4d 0.756830 0.756830 0.999990 1.05 . .
5 Co 4d 0.756830 0.243170 0.999990 1.05 . .
6 Co 4d 0.243170 0.756830 0.999990 1.05 . .
7 Co 4d 0.741440 0.741440 0.497360 1.11 . .
8 Co 4d 0.258560 0.258560 0.497360 1.11 . .
9 Co 4d 0.258560 0.741440 0.497360 1.11 . .
10 Co 4d 0.741440 0.258560 0.497360 1.11 . .
11 Co 1b 0.500000 0.500000 0.741030 1.13 . .
12 Co 1b 0.500000 0.500000 0.256900 1.14 . .
13 Co 1a 0.000000 0.000000 0.241230 1.16 . .
14 Fe 1a 0.000000 0.000000 0.757020 1.63 . .
15 Fe 2c 0.500000 0.000000 0.749290 2.64 . .
16 Fe 2c 0.000000 0.500000 0.749290 2.64 . .
17 Fe 2c 0.500000 0.000000 0.248770 2.67 . .
18 Fe 2c 0.000000 0.500000 0.248770 2.67 . .
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 1b 2 N 1a 5.10 .
1 N 1b 3 Co 4d 1.85 .
1 N 1b 4 Co 4d 1.85 .
1 N 1b 5 Co 4d 1.85 .
1 N 1b 6 Co 4d 1.85 .
1 N 1b 7 Co 4d 4.01 .
1 N 1b 8 Co 4d 4.01 .
1 N 1b 9 Co 4d 4.01 .
1 N 1b 10 Co 4d 4.01 .
1 N 1b 11 Co 1b 1.86 .
1 N 1b 12 Co 1b 1.87 .
1 N 1b 13 Co 1a 4.02 .
1 N 1b 14 Fe 1a 4.01 .
1 N 1b 15 Fe 2c 3.13 .
1 N 1b 16 Fe 2c 3.13 .
1 N 1b 17 Fe 2c 3.13 .
1 N 1b 18 Fe 2c 3.13 .
2 N 1a 3 Co 4d 4.02 .
2 N 1a 4 Co 4d 4.02 .
2 N 1a 5 Co 4d 4.02 .
2 N 1a 6 Co 4d 4.02 .
2 N 1a 7 Co 4d 1.87 .
2 N 1a 8 Co 4d 1.87 .
2 N 1a 9 Co 4d 1.87 .
2 N 1a 10 Co 4d 1.87 .
2 N 1a 11 Co 1b 4.01 .
2 N 1a 12 Co 1b 4.02 .
2 N 1a 13 Co 1a 1.88 .
2 N 1a 14 Fe 1a 1.86 .
2 N 1a 15 Fe 2c 3.12 .
2 N 1a 16 Fe 2c 3.12 .
2 N 1a 17 Fe 2c 3.14 .
2 N 1a 18 Fe 2c 3.14 .
3 Co 4d 4 Co 4d 3.51 .
3 Co 4d 5 Co 4d 2.48 .
3 Co 4d 6 Co 4d 2.48 .
3 Co 4d 7 Co 4d 5.09 .
3 Co 4d 8 Co 4d 3.60 .
3 Co 4d 9 Co 4d 4.41 .
3 Co 4d 10 Co 4d 4.41 .
3 Co 4d 11 Co 1b 2.64 .
3 Co 4d 12 Co 1b 2.63 .
3 Co 4d 13 Co 1a 2.48 .
3 Co 4d 14 Fe 1a 2.49 .
3 Co 4d 15 Fe 2c 2.56 .
3 Co 4d 16 Fe 2c 2.56 .
3 Co 4d 17 Fe 2c 2.55 .
3 Co 4d 18 Fe 2c 2.55 .
4 Co 4d 5 Co 4d 2.48 .
4 Co 4d 6 Co 4d 2.48 .
4 Co 4d 7 Co 4d 3.60 .
4 Co 4d 8 Co 4d 5.09 .
4 Co 4d 9 Co 4d 4.41 .
4 Co 4d 10 Co 4d 4.41 .
4 Co 4d 11 Co 1b 2.64 .
4 Co 4d 12 Co 1b 2.63 .
4 Co 4d 13 Co 1a 2.48 .
4 Co 4d 14 Fe 1a 2.49 .
4 Co 4d 15 Fe 2c 2.56 .
4 Co 4d 16 Fe 2c 2.56 .
4 Co 4d 17 Fe 2c 2.55 .
4 Co 4d 18 Fe 2c 2.55 .
5 Co 4d 6 Co 4d 3.51 .
5 Co 4d 7 Co 4d 4.41 .
5 Co 4d 8 Co 4d 4.41 .
5 Co 4d 9 Co 4d 5.09 .
5 Co 4d 10 Co 4d 3.60 .
5 Co 4d 11 Co 1b 2.64 .
5 Co 4d 12 Co 1b 2.63 .
5 Co 4d 13 Co 1a 2.48 .
5 Co 4d 14 Fe 1a 2.49 .
5 Co 4d 15 Fe 2c 2.56 .
5 Co 4d 16 Fe 2c 2.56 .
5 Co 4d 17 Fe 2c 2.55 .
5 Co 4d 18 Fe 2c 2.55 .
6 Co 4d 7 Co 4d 4.41 .
6 Co 4d 8 Co 4d 4.41 .
6 Co 4d 9 Co 4d 3.60 .
6 Co 4d 10 Co 4d 5.09 .
6 Co 4d 11 Co 1b 2.64 .
6 Co 4d 12 Co 1b 2.63 .
6 Co 4d 13 Co 1a 2.48 .
6 Co 4d 14 Fe 1a 2.49 .
6 Co 4d 15 Fe 2c 2.56 .
6 Co 4d 16 Fe 2c 2.56 .
6 Co 4d 17 Fe 2c 2.55 .
6 Co 4d 18 Fe 2c 2.55 .
7 Co 4d 8 Co 4d 3.49 .
7 Co 4d 9 Co 4d 2.47 .
7 Co 4d 10 Co 4d 2.47 .
7 Co 4d 11 Co 1b 2.48 .
7 Co 4d 12 Co 1b 2.46 .
7 Co 4d 13 Co 1a 2.63 .
7 Co 4d 14 Fe 1a 2.65 .
7 Co 4d 15 Fe 2c 2.57 .
7 Co 4d 16 Fe 2c 2.57 .
7 Co 4d 17 Fe 2c 2.55 .
7 Co 4d 18 Fe 2c 2.55 .
8 Co 4d 9 Co 4d 2.47 .
8 Co 4d 10 Co 4d 2.47 .
8 Co 4d 11 Co 1b 2.48 .
8 Co 4d 12 Co 1b 2.46 .
8 Co 4d 13 Co 1a 2.63 .
8 Co 4d 14 Fe 1a 2.65 .
8 Co 4d 15 Fe 2c 2.57 .
8 Co 4d 16 Fe 2c 2.57 .
8 Co 4d 17 Fe 2c 2.55 .
8 Co 4d 18 Fe 2c 2.55 .
9 Co 4d 10 Co 4d 3.49 .
9 Co 4d 11 Co 1b 2.48 .
9 Co 4d 12 Co 1b 2.46 .
9 Co 4d 13 Co 1a 2.63 .
9 Co 4d 14 Fe 1a 2.65 .
9 Co 4d 15 Fe 2c 2.57 .
9 Co 4d 16 Fe 2c 2.57 .
9 Co 4d 17 Fe 2c 2.55 .
9 Co 4d 18 Fe 2c 2.55 .
10 Co 4d 11 Co 1b 2.48 .
10 Co 4d 12 Co 1b 2.46 .
10 Co 4d 13 Co 1a 2.63 .
10 Co 4d 14 Fe 1a 2.65 .
10 Co 4d 15 Fe 2c 2.57 .
10 Co 4d 16 Fe 2c 2.57 .
10 Co 4d 17 Fe 2c 2.55 .
10 Co 4d 18 Fe 2c 2.55 .
11 Co 1b 12 Co 1b 3.50 .
11 Co 1b 13 Co 1a 5.11 .
11 Co 1b 14 Fe 1a 3.61 .
11 Co 1b 15 Fe 2c 2.55 .
11 Co 1b 16 Fe 2c 2.55 .
11 Co 1b 17 Fe 2c 4.38 .
11 Co 1b 18 Fe 2c 4.38 .
12 Co 1b 13 Co 1a 3.61 .
12 Co 1b 14 Fe 1a 5.11 .
12 Co 1b 15 Fe 2c 4.38 .
12 Co 1b 16 Fe 2c 4.38 .
12 Co 1b 17 Fe 2c 2.55 .
12 Co 1b 18 Fe 2c 2.55 .
13 Co 1a 14 Fe 1a 3.51 .
13 Co 1a 15 Fe 2c 4.38 .
13 Co 1a 16 Fe 2c 4.38 .
13 Co 1a 17 Fe 2c 2.55 .
13 Co 1a 18 Fe 2c 2.55 .
14 Fe 1a 15 Fe 2c 2.55 .
14 Fe 1a 16 Fe 2c 2.55 .
14 Fe 1a 17 Fe 2c 4.38 .
14 Fe 1a 18 Fe 2c 4.38 .
15 Fe 2c 16 Fe 2c 3.61 .
15 Fe 2c 17 Fe 2c 3.62 .
15 Fe 2c 18 Fe 2c 5.11 .
16 Fe 2c 17 Fe 2c 5.11 .
16 Fe 2c 18 Fe 2c 3.62 .
17 Fe 2c 18 Fe 2c 3.61 .
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, 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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