Material:

Fe3Co13N2

ID:

MMD-487

Explore database:

Compounds with the same formula: Fe3Co13N2 (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

115

Hermann-Mauguin

P-4m2

Hall

P -4 -2

Point group

-42m

Structure data:

Normalized formula

Fe3Co13N2

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

8

Structure search

AGA search

Lattice parameters:

a (Å)

5.0950

b (Å)

5.0950

c (Å)

7.2430

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

188.021

Density (g/cm3)

8.493

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-9.2 meV/atom

Formation energy above hull

27.9 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe3Co13N2

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

25.24 μB/cell

Averaged magnetic moment

1.40 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

0.07 MJ/m3 (= 0.08 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.18

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 2g 0.000000 0.500000 0.249800 -0.01 . .
2 N 2g 0.500000 0.000000 0.750200 -0.01 . .
3 Co 8l 0.257260 0.759640 0.248240 1.20 . .
4 Co 8l 0.742740 0.240360 0.248240 1.20 . .
5 Co 8l 0.759640 0.742740 0.751760 1.20 . .
6 Co 8l 0.240360 0.257260 0.751760 1.20 . .
7 Co 8l 0.257260 0.240360 0.248240 1.20 . .
8 Co 8l 0.742740 0.759640 0.248240 1.20 . .
9 Co 8l 0.759640 0.257260 0.751760 1.20 . .
10 Co 8l 0.240360 0.742740 0.751760 1.20 . .
11 Co 2g 0.000000 0.500000 0.992080 1.22 . .
12 Co 2g 0.500000 0.000000 0.007920 1.22 . .
13 Co 2g 0.000000 0.500000 0.506670 1.20 . .
14 Co 2g 0.500000 0.000000 0.493330 1.20 . .
15 Co 1a 0.000000 0.000000 0.000000 1.92 . .
16 Fe 1d 0.000000 0.000000 0.500000 2.99 . .
17 Fe 1b 0.500000 0.500000 0.000000 2.99 . .
18 Fe 1c 0.500000 0.500000 0.500000 2.99 . .
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 2g 2 N 2g 5.11 .
1 N 2g 3 Co 8l 1.86 .
1 N 2g 4 Co 8l 1.86 .
1 N 2g 5 Co 8l 4.01 .
1 N 2g 6 Co 8l 4.01 .
1 N 2g 7 Co 8l 1.86 .
1 N 2g 8 Co 8l 1.86 .
1 N 2g 9 Co 8l 4.01 .
1 N 2g 10 Co 8l 4.01 .
1 N 2g 11 Co 2g 1.87 .
1 N 2g 12 Co 2g 4.01 .
1 N 2g 13 Co 2g 1.86 .
1 N 2g 14 Co 2g 4.01 .
1 N 2g 15 Co 1a 3.12 .
1 N 2g 16 Fe 1d 3.13 .
1 N 2g 17 Fe 1b 3.12 .
1 N 2g 18 Fe 1c 3.13 .
2 N 2g 3 Co 8l 4.01 .
2 N 2g 4 Co 8l 4.01 .
2 N 2g 5 Co 8l 1.86 .
2 N 2g 6 Co 8l 1.86 .
2 N 2g 7 Co 8l 4.01 .
2 N 2g 8 Co 8l 4.01 .
2 N 2g 9 Co 8l 1.86 .
2 N 2g 10 Co 8l 1.86 .
2 N 2g 11 Co 2g 4.01 .
2 N 2g 12 Co 2g 1.87 .
2 N 2g 13 Co 2g 4.01 .
2 N 2g 14 Co 2g 1.86 .
2 N 2g 15 Co 1a 3.12 .
2 N 2g 16 Fe 1d 3.13 .
2 N 2g 17 Fe 1b 3.12 .
2 N 2g 18 Fe 1c 3.13 .
3 Co 8l 4 Co 8l 3.48 .
3 Co 8l 5 Co 8l 4.40 .
3 Co 8l 6 Co 8l 4.40 .
3 Co 8l 7 Co 8l 2.45 .
3 Co 8l 8 Co 8l 2.47 .
3 Co 8l 9 Co 8l 5.08 .
3 Co 8l 10 Co 8l 3.60 .
3 Co 8l 11 Co 2g 2.63 .
3 Co 8l 12 Co 2g 2.46 .
3 Co 8l 13 Co 2g 2.64 .
3 Co 8l 14 Co 2g 2.49 .
3 Co 8l 15 Co 1a 2.54 .
3 Co 8l 16 Fe 1d 2.56 .
3 Co 8l 17 Fe 1b 2.55 .
3 Co 8l 18 Fe 1c 2.57 .
4 Co 8l 5 Co 8l 4.40 .
4 Co 8l 6 Co 8l 4.40 .
4 Co 8l 7 Co 8l 2.47 .
4 Co 8l 8 Co 8l 2.45 .
4 Co 8l 9 Co 8l 3.60 .
4 Co 8l 10 Co 8l 5.08 .
4 Co 8l 11 Co 2g 2.63 .
4 Co 8l 12 Co 2g 2.46 .
4 Co 8l 13 Co 2g 2.64 .
4 Co 8l 14 Co 2g 2.49 .
4 Co 8l 15 Co 1a 2.54 .
4 Co 8l 16 Fe 1d 2.56 .
4 Co 8l 17 Fe 1b 2.55 .
4 Co 8l 18 Fe 1c 2.57 .
5 Co 8l 6 Co 8l 3.48 .
5 Co 8l 7 Co 8l 5.08 .
5 Co 8l 8 Co 8l 3.60 .
5 Co 8l 9 Co 8l 2.47 .
5 Co 8l 10 Co 8l 2.45 .
5 Co 8l 11 Co 2g 2.46 .
5 Co 8l 12 Co 2g 2.63 .
5 Co 8l 13 Co 2g 2.49 .
5 Co 8l 14 Co 2g 2.64 .
5 Co 8l 15 Co 1a 2.54 .
5 Co 8l 16 Fe 1d 2.56 .
5 Co 8l 17 Fe 1b 2.55 .
5 Co 8l 18 Fe 1c 2.57 .
6 Co 8l 7 Co 8l 3.60 .
6 Co 8l 8 Co 8l 5.08 .
6 Co 8l 9 Co 8l 2.45 .
6 Co 8l 10 Co 8l 2.47 .
6 Co 8l 11 Co 2g 2.46 .
6 Co 8l 12 Co 2g 2.63 .
6 Co 8l 13 Co 2g 2.49 .
6 Co 8l 14 Co 2g 2.64 .
6 Co 8l 15 Co 1a 2.54 .
6 Co 8l 16 Fe 1d 2.56 .
6 Co 8l 17 Fe 1b 2.55 .
6 Co 8l 18 Fe 1c 2.57 .
7 Co 8l 8 Co 8l 3.48 .
7 Co 8l 9 Co 8l 4.40 .
7 Co 8l 10 Co 8l 4.40 .
7 Co 8l 11 Co 2g 2.63 .
7 Co 8l 12 Co 2g 2.46 .
7 Co 8l 13 Co 2g 2.64 .
7 Co 8l 14 Co 2g 2.49 .
7 Co 8l 15 Co 1a 2.54 .
7 Co 8l 16 Fe 1d 2.56 .
7 Co 8l 17 Fe 1b 2.55 .
7 Co 8l 18 Fe 1c 2.57 .
8 Co 8l 9 Co 8l 4.40 .
8 Co 8l 10 Co 8l 4.40 .
8 Co 8l 11 Co 2g 2.63 .
8 Co 8l 12 Co 2g 2.46 .
8 Co 8l 13 Co 2g 2.64 .
8 Co 8l 14 Co 2g 2.49 .
8 Co 8l 15 Co 1a 2.54 .
8 Co 8l 16 Fe 1d 2.56 .
8 Co 8l 17 Fe 1b 2.55 .
8 Co 8l 18 Fe 1c 2.57 .
9 Co 8l 10 Co 8l 3.48 .
9 Co 8l 11 Co 2g 2.46 .
9 Co 8l 12 Co 2g 2.63 .
9 Co 8l 13 Co 2g 2.49 .
9 Co 8l 14 Co 2g 2.64 .
9 Co 8l 15 Co 1a 2.54 .
9 Co 8l 16 Fe 1d 2.56 .
9 Co 8l 17 Fe 1b 2.55 .
9 Co 8l 18 Fe 1c 2.57 .
10 Co 8l 11 Co 2g 2.46 .
10 Co 8l 12 Co 2g 2.63 .
10 Co 8l 13 Co 2g 2.49 .
10 Co 8l 14 Co 2g 2.64 .
10 Co 8l 15 Co 1a 2.54 .
10 Co 8l 16 Fe 1d 2.56 .
10 Co 8l 17 Fe 1b 2.55 .
10 Co 8l 18 Fe 1c 2.57 .
11 Co 2g 12 Co 2g 3.60 .
11 Co 2g 13 Co 2g 3.52 .
11 Co 2g 14 Co 2g 5.10 .
11 Co 2g 15 Co 1a 2.55 .
11 Co 2g 16 Fe 1d 4.38 .
11 Co 2g 17 Fe 1b 2.55 .
11 Co 2g 18 Fe 1c 4.38 .
12 Co 2g 13 Co 2g 5.10 .
12 Co 2g 14 Co 2g 3.52 .
12 Co 2g 15 Co 1a 2.55 .
12 Co 2g 16 Fe 1d 4.38 .
12 Co 2g 17 Fe 1b 2.55 .
12 Co 2g 18 Fe 1c 4.38 .
13 Co 2g 14 Co 2g 3.60 .
13 Co 2g 15 Co 1a 4.39 .
13 Co 2g 16 Fe 1d 2.55 .
13 Co 2g 17 Fe 1b 4.39 .
13 Co 2g 18 Fe 1c 2.55 .
14 Co 2g 15 Co 1a 4.39 .
14 Co 2g 16 Fe 1d 2.55 .
14 Co 2g 17 Fe 1b 4.39 .
14 Co 2g 18 Fe 1c 2.55 .
15 Co 1a 16 Fe 1d 3.62 .
15 Co 1a 17 Fe 1b 3.60 .
15 Co 1a 18 Fe 1c 5.11 .
16 Fe 1d 17 Fe 1b 5.11 .
16 Fe 1d 18 Fe 1c 3.60 .
17 Fe 1b 18 Fe 1c 3.62 .
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) = (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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