Material:

Fe13Co3N2

ID:

MMD-481

Explore database:

Compounds with the same formula: Fe13Co3N2 (2 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

115

Hermann-Mauguin

P-4m2

Hall

P -4 -2

Point group

-42m

Structure data:

Normalized formula

Fe13Co3N2

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)

5.6410

b (Å)

5.6410

c (Å)

6.2530

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

198.976

Density (g/cm3)

7.768

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-20.6 meV/atom

Formation energy above hull

42.9 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe13Co3N2

2 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

35.70 μB/cell

Averaged magnetic moment

1.98 μB/atom

Magnetic polarization, Js = μ0Ms

2.09 T (= 1663.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.22 MJ/m3 (= 1.51 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.59

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 0.751570 -0.05 . .
2 N 2g 0.500000 0.000000 0.248430 -0.05 . .
3 Co 2g 0.000000 0.500000 0.043800 1.23 . .
4 Co 2g 0.500000 0.000000 0.956200 1.23 . .
5 Co 1d 0.000000 0.000000 0.500000 1.86 . .
6 Fe 8l 0.757030 0.744170 0.746100 2.22 . .
7 Fe 8l 0.242970 0.255830 0.746100 2.22 . .
8 Fe 8l 0.744170 0.242970 0.253900 2.22 . .
9 Fe 8l 0.255830 0.757030 0.253900 2.22 . .
10 Fe 8l 0.757030 0.255830 0.746100 2.22 . .
11 Fe 8l 0.242970 0.744170 0.746100 2.22 . .
12 Fe 8l 0.744170 0.757030 0.253900 2.22 . .
13 Fe 8l 0.255830 0.242970 0.253900 2.22 . .
14 Fe 2g 0.000000 0.500000 0.455430 1.83 . .
15 Fe 2g 0.500000 0.000000 0.544570 1.83 . .
16 Fe 1a 0.000000 0.000000 0.000000 2.56 . .
17 Fe 1b 0.500000 0.500000 0.000000 2.56 . .
18 Fe 1c 0.500000 0.500000 0.500000 2.55 . .
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 5.06 .
1 N 2g 3 Co 2g 1.83 .
1 N 2g 4 Co 2g 4.19 .
1 N 2g 5 Co 1d 3.23 .
1 N 2g 6 Fe 8l 1.94 .
1 N 2g 7 Fe 8l 1.94 .
1 N 2g 8 Fe 8l 3.72 .
1 N 2g 9 Fe 8l 3.72 .
1 N 2g 10 Fe 8l 1.94 .
1 N 2g 11 Fe 8l 1.94 .
1 N 2g 12 Fe 8l 3.72 .
1 N 2g 13 Fe 8l 3.72 .
1 N 2g 14 Fe 2g 1.85 .
1 N 2g 15 Fe 2g 4.19 .
1 N 2g 16 Fe 1a 3.22 .
1 N 2g 17 Fe 1b 3.22 .
1 N 2g 18 Fe 1c 3.23 .
2 N 2g 3 Co 2g 4.19 .
2 N 2g 4 Co 2g 1.83 .
2 N 2g 5 Co 1d 3.23 .
2 N 2g 6 Fe 8l 3.72 .
2 N 2g 7 Fe 8l 3.72 .
2 N 2g 8 Fe 8l 1.94 .
2 N 2g 9 Fe 8l 1.94 .
2 N 2g 10 Fe 8l 3.72 .
2 N 2g 11 Fe 8l 3.72 .
2 N 2g 12 Fe 8l 1.94 .
2 N 2g 13 Fe 8l 1.94 .
2 N 2g 14 Fe 2g 4.19 .
2 N 2g 15 Fe 2g 1.85 .
2 N 2g 16 Fe 1a 3.22 .
2 N 2g 17 Fe 1b 3.22 .
2 N 2g 18 Fe 1c 3.23 .
3 Co 2g 4 Co 2g 4.03 .
3 Co 2g 5 Co 1d 4.01 .
3 Co 2g 6 Fe 8l 2.69 .
3 Co 2g 7 Fe 8l 2.69 .
3 Co 2g 8 Fe 8l 2.43 .
3 Co 2g 9 Fe 8l 2.43 .
3 Co 2g 10 Fe 8l 2.69 .
3 Co 2g 11 Fe 8l 2.69 .
3 Co 2g 12 Fe 8l 2.43 .
3 Co 2g 13 Fe 8l 2.43 .
3 Co 2g 14 Fe 2g 2.57 .
3 Co 2g 15 Fe 2g 5.07 .
3 Co 2g 16 Fe 1a 2.83 .
3 Co 2g 17 Fe 1b 2.83 .
3 Co 2g 18 Fe 1c 4.01 .
4 Co 2g 5 Co 1d 4.01 .
4 Co 2g 6 Fe 8l 2.43 .
4 Co 2g 7 Fe 8l 2.43 .
4 Co 2g 8 Fe 8l 2.69 .
4 Co 2g 9 Fe 8l 2.69 .
4 Co 2g 10 Fe 8l 2.43 .
4 Co 2g 11 Fe 8l 2.43 .
4 Co 2g 12 Fe 8l 2.69 .
4 Co 2g 13 Fe 8l 2.69 .
4 Co 2g 14 Fe 2g 5.07 .
4 Co 2g 15 Fe 2g 2.57 .
4 Co 2g 16 Fe 1a 2.83 .
4 Co 2g 17 Fe 1b 2.83 .
4 Co 2g 18 Fe 1c 4.01 .
5 Co 1d 6 Fe 8l 2.52 .
5 Co 1d 7 Fe 8l 2.52 .
5 Co 1d 8 Fe 8l 2.52 .
5 Co 1d 9 Fe 8l 2.52 .
5 Co 1d 10 Fe 8l 2.52 .
5 Co 1d 11 Fe 8l 2.52 .
5 Co 1d 12 Fe 8l 2.52 .
5 Co 1d 13 Fe 8l 2.52 .
5 Co 1d 14 Fe 2g 2.83 .
5 Co 1d 15 Fe 2g 2.83 .
5 Co 1d 16 Fe 1a 3.13 .
5 Co 1d 17 Fe 1b 5.07 .
5 Co 1d 18 Fe 1c 3.99 .
6 Fe 8l 7 Fe 8l 3.89 .
6 Fe 8l 8 Fe 8l 4.17 .
6 Fe 8l 9 Fe 8l 4.17 .
6 Fe 8l 10 Fe 8l 2.75 .
6 Fe 8l 11 Fe 8l 2.74 .
6 Fe 8l 12 Fe 8l 3.08 .
6 Fe 8l 13 Fe 8l 5.03 .
6 Fe 8l 14 Fe 2g 2.66 .
6 Fe 8l 15 Fe 2g 2.40 .
6 Fe 8l 16 Fe 1a 2.55 .
6 Fe 8l 17 Fe 1b 2.55 .
6 Fe 8l 18 Fe 1c 2.52 .
7 Fe 8l 8 Fe 8l 4.17 .
7 Fe 8l 9 Fe 8l 4.17 .
7 Fe 8l 10 Fe 8l 2.74 .
7 Fe 8l 11 Fe 8l 2.75 .
7 Fe 8l 12 Fe 8l 5.03 .
7 Fe 8l 13 Fe 8l 3.08 .
7 Fe 8l 14 Fe 2g 2.66 .
7 Fe 8l 15 Fe 2g 2.40 .
7 Fe 8l 16 Fe 1a 2.55 .
7 Fe 8l 17 Fe 1b 2.55 .
7 Fe 8l 18 Fe 1c 2.52 .
8 Fe 8l 9 Fe 8l 3.89 .
8 Fe 8l 10 Fe 8l 3.08 .
8 Fe 8l 11 Fe 8l 5.03 .
8 Fe 8l 12 Fe 8l 2.74 .
8 Fe 8l 13 Fe 8l 2.75 .
8 Fe 8l 14 Fe 2g 2.40 .
8 Fe 8l 15 Fe 2g 2.66 .
8 Fe 8l 16 Fe 1a 2.55 .
8 Fe 8l 17 Fe 1b 2.55 .
8 Fe 8l 18 Fe 1c 2.52 .
9 Fe 8l 10 Fe 8l 5.03 .
9 Fe 8l 11 Fe 8l 3.08 .
9 Fe 8l 12 Fe 8l 2.75 .
9 Fe 8l 13 Fe 8l 2.74 .
9 Fe 8l 14 Fe 2g 2.40 .
9 Fe 8l 15 Fe 2g 2.66 .
9 Fe 8l 16 Fe 1a 2.55 .
9 Fe 8l 17 Fe 1b 2.55 .
9 Fe 8l 18 Fe 1c 2.52 .
10 Fe 8l 11 Fe 8l 3.89 .
10 Fe 8l 12 Fe 8l 4.17 .
10 Fe 8l 13 Fe 8l 4.17 .
10 Fe 8l 14 Fe 2g 2.66 .
10 Fe 8l 15 Fe 2g 2.40 .
10 Fe 8l 16 Fe 1a 2.55 .
10 Fe 8l 17 Fe 1b 2.55 .
10 Fe 8l 18 Fe 1c 2.52 .
11 Fe 8l 12 Fe 8l 4.17 .
11 Fe 8l 13 Fe 8l 4.17 .
11 Fe 8l 14 Fe 2g 2.66 .
11 Fe 8l 15 Fe 2g 2.40 .
11 Fe 8l 16 Fe 1a 2.55 .
11 Fe 8l 17 Fe 1b 2.55 .
11 Fe 8l 18 Fe 1c 2.52 .
12 Fe 8l 13 Fe 8l 3.89 .
12 Fe 8l 14 Fe 2g 2.40 .
12 Fe 8l 15 Fe 2g 2.66 .
12 Fe 8l 16 Fe 1a 2.55 .
12 Fe 8l 17 Fe 1b 2.55 .
12 Fe 8l 18 Fe 1c 2.52 .
13 Fe 8l 14 Fe 2g 2.40 .
13 Fe 8l 15 Fe 2g 2.66 .
13 Fe 8l 16 Fe 1a 2.55 .
13 Fe 8l 17 Fe 1b 2.55 .
13 Fe 8l 18 Fe 1c 2.52 .
14 Fe 2g 15 Fe 2g 4.03 .
14 Fe 2g 16 Fe 1a 4.01 .
14 Fe 2g 17 Fe 1b 4.01 .
14 Fe 2g 18 Fe 1c 2.83 .
15 Fe 2g 16 Fe 1a 4.01 .
15 Fe 2g 17 Fe 1b 4.01 .
15 Fe 2g 18 Fe 1c 2.83 .
16 Fe 1a 17 Fe 1b 3.99 .
16 Fe 1a 18 Fe 1c 5.07 .
17 Fe 1b 18 Fe 1c 3.13 .
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

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