Material:

Fe3Co5N2

ID:

MMD-25

Explore database:

Compounds with the same formula: Fe3Co5N2 (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

119

Hermann-Mauguin

I-4m2

Hall

I -4 -2

Point group

-42m

Structure data:

Normalized formula

Fe3Co5N2

The number of formula units per unit cell

2

The total number of atoms per unit cell

20

The number of inequivalent sites per unit cell

6

Structure search

AGA search

Lattice parameters:

a (Å)

3.7585

b (Å)

3.7585

c (Å)

14.7103

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

207.798

Density (g/cm3)

7.835

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

1.6 meV/atom

Formation energy above hull

68.4 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe3Co5N2

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

30.29 μB/cell

Averaged magnetic moment

1.51 μB/atom

Magnetic polarization, Js = μ0Ms

1.70 T (= 1352.8 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

1.58 MJ/m3 (= 2.05 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.83

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4f 0.000000 0.500000 0.376770 0.08 . .
2 N 4f 0.500000 0.000000 0.623230 0.08 . .
3 N 4f 0.500000 0.000000 0.876770 0.08 . .
4 N 4f 0.000000 0.500000 0.123230 0.08 . .
5 Co 4f 0.000000 0.500000 0.504640 1.64 . .
6 Co 4f 0.500000 0.000000 0.495360 1.64 . .
7 Co 4f 0.500000 0.000000 0.004640 1.64 . .
8 Co 4f 0.000000 0.500000 0.995360 1.64 . .
9 Co 4e 0.000000 0.000000 0.875960 1.31 . .
10 Co 4e 0.000000 0.000000 0.124040 1.31 . .
11 Co 4e 0.500000 0.500000 0.375960 1.31 . .
12 Co 4e 0.500000 0.500000 0.624040 1.31 . .
13 Co 2c 0.000000 0.500000 0.250000 1.31 . .
14 Co 2c 0.500000 0.000000 0.750000 1.31 . .
15 Fe 4e 0.000000 0.000000 0.377620 2.12 . .
16 Fe 4e 0.000000 0.000000 0.622380 2.12 . .
17 Fe 4e 0.500000 0.500000 0.877620 2.12 . .
18 Fe 4e 0.500000 0.500000 0.122380 2.12 . .
19 Fe 2d 0.000000 0.500000 0.750000 2.75 . .
20 Fe 2d 0.500000 0.000000 0.250000 2.75 . .
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 4f 2 N 4f 4.50 .
1 N 4f 3 N 4f 7.82 .
1 N 4f 4 N 4f 3.73 .
1 N 4f 5 Co 4f 1.88 .
1 N 4f 6 Co 4f 3.18 .
1 N 4f 7 Co 4f 6.09 .
1 N 4f 8 Co 4f 5.61 .
1 N 4f 9 Co 4e 7.58 .
1 N 4f 10 Co 4e 4.17 .
1 N 4f 11 Co 4e 1.88 .
1 N 4f 12 Co 4e 4.09 .
1 N 4f 13 Co 2c 1.86 .
1 N 4f 14 Co 2c 6.10 .
1 N 4f 15 Fe 4e 1.88 .
1 N 4f 16 Fe 4e 4.07 .
1 N 4f 17 Fe 4e 7.58 .
1 N 4f 18 Fe 4e 4.19 .
1 N 4f 19 Fe 2d 5.49 .
1 N 4f 20 Fe 2d 3.25 .
2 N 4f 3 N 4f 3.73 .
2 N 4f 4 N 4f 7.82 .
2 N 4f 5 Co 4f 3.18 .
2 N 4f 6 Co 4f 1.88 .
2 N 4f 7 Co 4f 5.61 .
2 N 4f 8 Co 4f 6.09 .
2 N 4f 9 Co 4e 4.17 .
2 N 4f 10 Co 4e 7.58 .
2 N 4f 11 Co 4e 4.09 .
2 N 4f 12 Co 4e 1.88 .
2 N 4f 13 Co 2c 6.10 .
2 N 4f 14 Co 2c 1.86 .
2 N 4f 15 Fe 4e 4.07 .
2 N 4f 16 Fe 4e 1.88 .
2 N 4f 17 Fe 4e 4.19 .
2 N 4f 18 Fe 4e 7.58 .
2 N 4f 19 Fe 2d 3.25 .
2 N 4f 20 Fe 2d 5.49 .
3 N 4f 4 N 4f 4.50 .
3 N 4f 5 Co 4f 6.09 .
3 N 4f 6 Co 4f 5.61 .
3 N 4f 7 Co 4f 1.88 .
3 N 4f 8 Co 4f 3.18 .
3 N 4f 9 Co 4e 1.88 .
3 N 4f 10 Co 4e 4.09 .
3 N 4f 11 Co 4e 7.58 .
3 N 4f 12 Co 4e 4.17 .
3 N 4f 13 Co 2c 6.10 .
3 N 4f 14 Co 2c 1.86 .
3 N 4f 15 Fe 4e 7.58 .
3 N 4f 16 Fe 4e 4.19 .
3 N 4f 17 Fe 4e 1.88 .
3 N 4f 18 Fe 4e 4.07 .
3 N 4f 19 Fe 2d 3.25 .
3 N 4f 20 Fe 2d 5.49 .
4 N 4f 5 Co 4f 5.61 .
4 N 4f 6 Co 4f 6.09 .
4 N 4f 7 Co 4f 3.18 .
4 N 4f 8 Co 4f 1.88 .
4 N 4f 9 Co 4e 4.09 .
4 N 4f 10 Co 4e 1.88 .
4 N 4f 11 Co 4e 4.17 .
4 N 4f 12 Co 4e 7.58 .
4 N 4f 13 Co 2c 1.86 .
4 N 4f 14 Co 2c 6.10 .
4 N 4f 15 Fe 4e 4.19 .
4 N 4f 16 Fe 4e 7.58 .
4 N 4f 17 Fe 4e 4.07 .
4 N 4f 18 Fe 4e 1.88 .
4 N 4f 19 Fe 2d 5.49 .
4 N 4f 20 Fe 2d 3.25 .
5 Co 4f 6 Co 4f 2.66 .
5 Co 4f 7 Co 4f 7.82 .
5 Co 4f 8 Co 4f 7.22 .
5 Co 4f 9 Co 4e 5.78 .
5 Co 4f 10 Co 4e 5.91 .
5 Co 4f 11 Co 4e 2.67 .
5 Co 4f 12 Co 4e 2.57 .
5 Co 4f 13 Co 2c 3.75 .
5 Co 4f 14 Co 2c 4.48 .
5 Co 4f 15 Fe 4e 2.65 .
5 Co 4f 16 Fe 4e 2.56 .
5 Co 4f 17 Fe 4e 5.80 .
5 Co 4f 18 Fe 4e 5.93 .
5 Co 4f 19 Fe 2d 3.61 .
5 Co 4f 20 Fe 2d 4.59 .
6 Co 4f 7 Co 4f 7.22 .
6 Co 4f 8 Co 4f 7.82 .
6 Co 4f 9 Co 4e 5.91 .
6 Co 4f 10 Co 4e 5.78 .
6 Co 4f 11 Co 4e 2.57 .
6 Co 4f 12 Co 4e 2.67 .
6 Co 4f 13 Co 2c 4.48 .
6 Co 4f 14 Co 2c 3.75 .
6 Co 4f 15 Fe 4e 2.56 .
6 Co 4f 16 Fe 4e 2.65 .
6 Co 4f 17 Fe 4e 5.93 .
6 Co 4f 18 Fe 4e 5.80 .
6 Co 4f 19 Fe 2d 4.59 .
6 Co 4f 20 Fe 2d 3.61 .
7 Co 4f 8 Co 4f 2.66 .
7 Co 4f 9 Co 4e 2.67 .
7 Co 4f 10 Co 4e 2.57 .
7 Co 4f 11 Co 4e 5.78 .
7 Co 4f 12 Co 4e 5.91 .
7 Co 4f 13 Co 2c 4.48 .
7 Co 4f 14 Co 2c 3.75 .
7 Co 4f 15 Fe 4e 5.80 .
7 Co 4f 16 Fe 4e 5.93 .
7 Co 4f 17 Fe 4e 2.65 .
7 Co 4f 18 Fe 4e 2.56 .
7 Co 4f 19 Fe 2d 4.59 .
7 Co 4f 20 Fe 2d 3.61 .
8 Co 4f 9 Co 4e 2.57 .
8 Co 4f 10 Co 4e 2.67 .
8 Co 4f 11 Co 4e 5.91 .
8 Co 4f 12 Co 4e 5.78 .
8 Co 4f 13 Co 2c 3.75 .
8 Co 4f 14 Co 2c 4.48 .
8 Co 4f 15 Fe 4e 5.93 .
8 Co 4f 16 Fe 4e 5.80 .
8 Co 4f 17 Fe 4e 2.56 .
8 Co 4f 18 Fe 4e 2.65 .
8 Co 4f 19 Fe 2d 3.61 .
8 Co 4f 20 Fe 2d 4.59 .
9 Co 4e 10 Co 4e 3.65 .
9 Co 4e 11 Co 4e 7.82 .
9 Co 4e 12 Co 4e 4.56 .
9 Co 4e 13 Co 2c 5.81 .
9 Co 4e 14 Co 2c 2.64 .
9 Co 4e 15 Fe 4e 7.33 .
9 Co 4e 16 Fe 4e 3.73 .
9 Co 4e 17 Fe 4e 2.66 .
9 Co 4e 18 Fe 4e 4.49 .
9 Co 4e 19 Fe 2d 2.64 .
9 Co 4e 20 Fe 2d 5.81 .
10 Co 4e 11 Co 4e 4.56 .
10 Co 4e 12 Co 4e 7.82 .
10 Co 4e 13 Co 2c 2.64 .
10 Co 4e 14 Co 2c 5.81 .
10 Co 4e 15 Fe 4e 3.73 .
10 Co 4e 16 Fe 4e 7.33 .
10 Co 4e 17 Fe 4e 4.49 .
10 Co 4e 18 Fe 4e 2.66 .
10 Co 4e 19 Fe 2d 5.81 .
10 Co 4e 20 Fe 2d 2.64 .
11 Co 4e 12 Co 4e 3.65 .
11 Co 4e 13 Co 2c 2.64 .
11 Co 4e 14 Co 2c 5.81 .
11 Co 4e 15 Fe 4e 2.66 .
11 Co 4e 16 Fe 4e 4.49 .
11 Co 4e 17 Fe 4e 7.33 .
11 Co 4e 18 Fe 4e 3.73 .
11 Co 4e 19 Fe 2d 5.81 .
11 Co 4e 20 Fe 2d 2.64 .
12 Co 4e 13 Co 2c 5.81 .
12 Co 4e 14 Co 2c 2.64 .
12 Co 4e 15 Fe 4e 4.49 .
12 Co 4e 16 Fe 4e 2.66 .
12 Co 4e 17 Fe 4e 3.73 .
12 Co 4e 18 Fe 4e 7.33 .
12 Co 4e 19 Fe 2d 2.64 .
12 Co 4e 20 Fe 2d 5.81 .
13 Co 2c 14 Co 2c 7.82 .
13 Co 2c 15 Fe 4e 2.66 .
13 Co 2c 16 Fe 4e 5.79 .
13 Co 2c 17 Fe 4e 5.79 .
13 Co 2c 18 Fe 4e 2.66 .
13 Co 2c 19 Fe 2d 7.36 .
13 Co 2c 20 Fe 2d 2.66 .
14 Co 2c 15 Fe 4e 5.79 .
14 Co 2c 16 Fe 4e 2.66 .
14 Co 2c 17 Fe 4e 2.66 .
14 Co 2c 18 Fe 4e 5.79 .
14 Co 2c 19 Fe 2d 2.66 .
14 Co 2c 20 Fe 2d 7.36 .
15 Fe 4e 16 Fe 4e 3.60 .
15 Fe 4e 17 Fe 4e 7.82 .
15 Fe 4e 18 Fe 4e 4.60 .
15 Fe 4e 19 Fe 2d 5.79 .
15 Fe 4e 20 Fe 2d 2.66 .
16 Fe 4e 17 Fe 4e 4.60 .
16 Fe 4e 18 Fe 4e 7.82 .
16 Fe 4e 19 Fe 2d 2.66 .
16 Fe 4e 20 Fe 2d 5.79 .
17 Fe 4e 18 Fe 4e 3.60 .
17 Fe 4e 19 Fe 2d 2.66 .
17 Fe 4e 20 Fe 2d 5.79 .
18 Fe 4e 19 Fe 2d 5.79 .
18 Fe 4e 20 Fe 2d 2.66 .
19 Fe 2d 20 Fe 2d 7.82 .
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) = (16, 16, 4) 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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