Material:

Fe3Co2N

ID:

MMD-438

Explore database:

Compounds with the same formula: Fe3Co2N (11 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

orthorhombic

Space group number

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

Fe3Co2N

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

12

Structure search

AGA search

Lattice parameters:

a (Å)

3.7250

b (Å)

3.7280

c (Å)

18.3153

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

254.341

Density (g/cm3)

7.819

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-16.8 meV/atom

Formation energy above hull

73.0 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe3Co2N

11 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

38.45 μB/cell

Averaged magnetic moment

1.60 μB/atom

Magnetic polarization, Js = μ0Ms

1.76 T (= 1400.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.81 MJ/m3 (= 1.29 meV/cell)

Magnetic anisotropy constant, Kb-c

1.07 MJ/m3 (= 1.70 meV/cell)

Magnetic anisotropy constant, Kb-a

0.26 MJ/m3 (= 0.41 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.57

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 2a 0.000000 0.000000 0.000000 0.01 . .
2 N 2a 0.000000 0.500000 0.500000 0.01 . .
3 N 2a 0.000000 0.000000 0.208080 0.03 . .
4 N 2a 0.000000 0.500000 0.708080 0.03 . .
5 Co 2a 0.000000 0.000000 0.897290 1.25 . .
6 Co 2a 0.000000 0.500000 0.397290 1.25 . .
7 Co 2b 0.500000 0.000000 0.208090 1.05 . .
8 Co 2b 0.500000 0.500000 0.708090 1.05 . .
9 Co 2a 0.000000 0.000000 0.309680 1.26 . .
10 Co 2a 0.000000 0.500000 0.809680 1.26 . .
11 Co 2b 0.500000 0.000000 0.399510 1.73 . .
12 Co 2b 0.500000 0.500000 0.899510 1.73 . .
13 Fe 2b 0.500000 0.000000 0.604250 2.70 . .
14 Fe 2b 0.500000 0.500000 0.104250 2.70 . .
15 Fe 2a 0.000000 0.000000 0.104600 2.02 . .
16 Fe 2a 0.000000 0.500000 0.604600 2.02 . .
17 Fe 2b 0.500000 0.000000 0.996190 1.93 . .
18 Fe 2b 0.500000 0.500000 0.496190 1.93 . .
19 Fe 2b 0.500000 0.000000 0.810170 2.56 . .
20 Fe 2b 0.500000 0.500000 0.310170 2.56 . .
21 Fe 2a 0.000000 0.000000 0.497420 1.86 . .
22 Fe 2a 0.000000 0.500000 0.997420 1.86 . .
23 Fe 2a 0.000000 0.000000 0.708740 1.78 . .
24 Fe 2a 0.000000 0.500000 0.208740 1.78 . .
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 2a 2 N 2a 9.35 .
1 N 2a 3 N 2a 3.81 .
1 N 2a 4 N 2a 5.66 .
1 N 2a 5 Co 2a 1.88 .
1 N 2a 6 Co 2a 7.51 .
1 N 2a 7 Co 2b 4.24 .
1 N 2a 8 Co 2b 5.96 .
1 N 2a 9 Co 2a 5.67 .
1 N 2a 10 Co 2a 3.95 .
1 N 2a 11 Co 2b 7.55 .
1 N 2a 12 Co 2b 3.21 .
1 N 2a 13 Fe 2b 7.48 .
1 N 2a 14 Fe 2b 3.25 .
1 N 2a 15 Fe 2a 1.92 .
1 N 2a 16 Fe 2a 7.48 .
1 N 2a 17 Fe 2b 1.86 .
1 N 2a 18 Fe 2b 9.46 .
1 N 2a 19 Fe 2b 3.94 .
1 N 2a 20 Fe 2b 6.26 .
1 N 2a 21 Fe 2a 9.11 .
1 N 2a 22 Fe 2a 1.86 .
1 N 2a 23 Fe 2a 5.33 .
1 N 2a 24 Fe 2a 4.25 .
2 N 2a 3 N 2a 5.66 .
2 N 2a 4 N 2a 3.81 .
2 N 2a 5 Co 2a 7.51 .
2 N 2a 6 Co 2a 1.88 .
2 N 2a 7 Co 2b 5.96 .
2 N 2a 8 Co 2b 4.24 .
2 N 2a 9 Co 2a 3.95 .
2 N 2a 10 Co 2a 5.67 .
2 N 2a 11 Co 2b 3.21 .
2 N 2a 12 Co 2b 7.55 .
2 N 2a 13 Fe 2b 3.25 .
2 N 2a 14 Fe 2b 7.48 .
2 N 2a 15 Fe 2a 7.48 .
2 N 2a 16 Fe 2a 1.92 .
2 N 2a 17 Fe 2b 9.46 .
2 N 2a 18 Fe 2b 1.86 .
2 N 2a 19 Fe 2b 6.26 .
2 N 2a 20 Fe 2b 3.94 .
2 N 2a 21 Fe 2a 1.86 .
2 N 2a 22 Fe 2a 9.11 .
2 N 2a 23 Fe 2a 4.25 .
2 N 2a 24 Fe 2a 5.33 .
3 N 2a 4 N 2a 9.35 .
3 N 2a 5 Co 2a 5.69 .
3 N 2a 6 Co 2a 3.93 .
3 N 2a 7 Co 2b 1.86 .
3 N 2a 8 Co 2b 9.53 .
3 N 2a 9 Co 2a 1.86 .
3 N 2a 10 Co 2a 7.53 .
3 N 2a 11 Co 2b 3.97 .
3 N 2a 12 Co 2b 6.24 .
3 N 2a 13 Fe 2b 7.49 .
3 N 2a 14 Fe 2b 3.25 .
3 N 2a 15 Fe 2a 1.90 .
3 N 2a 16 Fe 2a 7.50 .
3 N 2a 17 Fe 2b 4.30 .
3 N 2a 18 Fe 2b 5.90 .
3 N 2a 19 Fe 2b 7.52 .
3 N 2a 20 Fe 2b 3.23 .
3 N 2a 21 Fe 2a 5.30 .
3 N 2a 22 Fe 2a 4.28 .
3 N 2a 23 Fe 2a 9.15 .
3 N 2a 24 Fe 2a 1.86 .
4 N 2a 5 Co 2a 3.93 .
4 N 2a 6 Co 2a 5.69 .
4 N 2a 7 Co 2b 9.53 .
4 N 2a 8 Co 2b 1.86 .
4 N 2a 9 Co 2a 7.53 .
4 N 2a 10 Co 2a 1.86 .
4 N 2a 11 Co 2b 6.24 .
4 N 2a 12 Co 2b 3.97 .
4 N 2a 13 Fe 2b 3.25 .
4 N 2a 14 Fe 2b 7.49 .
4 N 2a 15 Fe 2a 7.50 .
4 N 2a 16 Fe 2a 1.90 .
4 N 2a 17 Fe 2b 5.90 .
4 N 2a 18 Fe 2b 4.30 .
4 N 2a 19 Fe 2b 3.23 .
4 N 2a 20 Fe 2b 7.52 .
4 N 2a 21 Fe 2a 4.28 .
4 N 2a 22 Fe 2a 5.30 .
4 N 2a 23 Fe 2a 1.86 .
4 N 2a 24 Fe 2a 9.15 .
5 Co 2a 6 Co 2a 9.35 .
5 Co 2a 7 Co 2b 5.99 .
5 Co 2a 8 Co 2b 4.35 .
5 Co 2a 9 Co 2a 7.55 .
5 Co 2a 10 Co 2a 2.46 .
5 Co 2a 11 Co 2b 9.31 .
5 Co 2a 12 Co 2b 2.64 .
5 Co 2a 13 Fe 2b 5.68 .
5 Co 2a 14 Fe 2b 4.62 .
5 Co 2a 15 Fe 2a 3.80 .
5 Co 2a 16 Fe 2a 5.68 .
5 Co 2a 17 Fe 2b 2.60 .
5 Co 2a 18 Fe 2b 7.80 .
5 Co 2a 19 Fe 2b 2.45 .
5 Co 2a 20 Fe 2b 8.01 .
5 Co 2a 21 Fe 2a 7.32 .
5 Co 2a 22 Fe 2a 2.61 .
5 Co 2a 23 Fe 2a 3.45 .
5 Co 2a 24 Fe 2a 6.00 .
6 Co 2a 7 Co 2b 4.35 .
6 Co 2a 8 Co 2b 5.99 .
6 Co 2a 9 Co 2a 2.46 .
6 Co 2a 10 Co 2a 7.55 .
6 Co 2a 11 Co 2b 2.64 .
6 Co 2a 12 Co 2b 9.31 .
6 Co 2a 13 Fe 2b 4.62 .
6 Co 2a 14 Fe 2b 5.68 .
6 Co 2a 15 Fe 2a 5.68 .
6 Co 2a 16 Fe 2a 3.80 .
6 Co 2a 17 Fe 2b 7.80 .
6 Co 2a 18 Fe 2b 2.60 .
6 Co 2a 19 Fe 2b 8.01 .
6 Co 2a 20 Fe 2b 2.45 .
6 Co 2a 21 Fe 2a 2.61 .
6 Co 2a 22 Fe 2a 7.32 .
6 Co 2a 23 Fe 2a 6.00 .
6 Co 2a 24 Fe 2a 3.45 .
7 Co 2b 8 Co 2b 9.35 .
7 Co 2b 9 Co 2a 2.63 .
7 Co 2b 10 Co 2a 7.76 .
7 Co 2b 11 Co 2b 3.51 .
7 Co 2b 12 Co 2b 5.95 .
7 Co 2b 13 Fe 2b 7.26 .
7 Co 2b 14 Fe 2b 2.66 .
7 Co 2b 15 Fe 2a 2.66 .
7 Co 2b 16 Fe 2a 7.73 .
7 Co 2b 17 Fe 2b 3.88 .
7 Co 2b 18 Fe 2b 5.60 .
7 Co 2b 19 Fe 2b 7.29 .
7 Co 2b 20 Fe 2b 2.64 .
7 Co 2b 21 Fe 2a 5.62 .
7 Co 2b 22 Fe 2a 4.67 .
7 Co 2b 23 Fe 2a 9.33 .
7 Co 2b 24 Fe 2a 2.64 .
8 Co 2b 9 Co 2a 7.76 .
8 Co 2b 10 Co 2a 2.63 .
8 Co 2b 11 Co 2b 5.95 .
8 Co 2b 12 Co 2b 3.51 .
8 Co 2b 13 Fe 2b 2.66 .
8 Co 2b 14 Fe 2b 7.26 .
8 Co 2b 15 Fe 2a 7.73 .
8 Co 2b 16 Fe 2a 2.66 .
8 Co 2b 17 Fe 2b 5.60 .
8 Co 2b 18 Fe 2b 3.88 .
8 Co 2b 19 Fe 2b 2.64 .
8 Co 2b 20 Fe 2b 7.29 .
8 Co 2b 21 Fe 2a 4.67 .
8 Co 2b 22 Fe 2a 5.62 .
8 Co 2b 23 Fe 2a 2.64 .
8 Co 2b 24 Fe 2a 9.33 .
9 Co 2a 10 Co 2a 9.35 .
9 Co 2a 11 Co 2b 2.49 .
9 Co 2a 12 Co 2b 7.96 .
9 Co 2a 13 Fe 2b 5.71 .
9 Co 2a 14 Fe 2b 4.59 .
9 Co 2a 15 Fe 2a 3.76 .
9 Co 2a 16 Fe 2a 5.71 .
9 Co 2a 17 Fe 2b 6.04 .
9 Co 2a 18 Fe 2b 4.31 .
9 Co 2a 19 Fe 2b 9.34 .
9 Co 2a 20 Fe 2b 2.64 .
9 Co 2a 21 Fe 2a 3.44 .
9 Co 2a 22 Fe 2a 6.02 .
9 Co 2a 23 Fe 2a 7.31 .
9 Co 2a 24 Fe 2a 2.63 .
10 Co 2a 11 Co 2b 7.96 .
10 Co 2a 12 Co 2b 2.49 .
10 Co 2a 13 Fe 2b 4.59 .
10 Co 2a 14 Fe 2b 5.71 .
10 Co 2a 15 Fe 2a 5.71 .
10 Co 2a 16 Fe 2a 3.76 .
10 Co 2a 17 Fe 2b 4.31 .
10 Co 2a 18 Fe 2b 6.04 .
10 Co 2a 19 Fe 2b 2.64 .
10 Co 2a 20 Fe 2b 9.34 .
10 Co 2a 21 Fe 2a 6.02 .
10 Co 2a 22 Fe 2a 3.44 .
10 Co 2a 23 Fe 2a 2.63 .
10 Co 2a 24 Fe 2a 7.31 .
11 Co 2b 12 Co 2b 9.35 .
11 Co 2b 13 Fe 2b 3.75 .
11 Co 2b 14 Fe 2b 5.72 .
11 Co 2b 15 Fe 2a 5.71 .
11 Co 2b 16 Fe 2a 4.59 .
11 Co 2b 17 Fe 2b 7.39 .
11 Co 2b 18 Fe 2b 2.57 .
11 Co 2b 19 Fe 2b 7.52 .
11 Co 2b 20 Fe 2b 2.48 .
11 Co 2b 21 Fe 2a 2.59 .
11 Co 2b 22 Fe 2a 7.82 .
11 Co 2b 23 Fe 2a 5.96 .
11 Co 2b 24 Fe 2a 4.38 .
12 Co 2b 13 Fe 2b 5.72 .
12 Co 2b 14 Fe 2b 3.75 .
12 Co 2b 15 Fe 2a 4.59 .
12 Co 2b 16 Fe 2a 5.71 .
12 Co 2b 17 Fe 2b 2.57 .
12 Co 2b 18 Fe 2b 7.39 .
12 Co 2b 19 Fe 2b 2.48 .
12 Co 2b 20 Fe 2b 7.52 .
12 Co 2b 21 Fe 2a 7.82 .
12 Co 2b 22 Fe 2a 2.59 .
12 Co 2b 23 Fe 2a 4.38 .
12 Co 2b 24 Fe 2a 5.96 .
13 Fe 2b 14 Fe 2b 9.35 .
13 Fe 2b 15 Fe 2a 9.34 .
13 Fe 2b 16 Fe 2a 2.64 .
13 Fe 2b 17 Fe 2b 7.18 .
13 Fe 2b 18 Fe 2b 2.72 .
13 Fe 2b 19 Fe 2b 3.77 .
13 Fe 2b 20 Fe 2b 5.70 .
13 Fe 2b 21 Fe 2a 2.70 .
13 Fe 2b 22 Fe 2a 7.67 .
13 Fe 2b 23 Fe 2a 2.67 .
13 Fe 2b 24 Fe 2a 7.71 .
14 Fe 2b 15 Fe 2a 2.64 .
14 Fe 2b 16 Fe 2a 9.34 .
14 Fe 2b 17 Fe 2b 2.72 .
14 Fe 2b 18 Fe 2b 7.18 .
14 Fe 2b 19 Fe 2b 5.70 .
14 Fe 2b 20 Fe 2b 3.77 .
14 Fe 2b 21 Fe 2a 7.67 .
14 Fe 2b 22 Fe 2a 2.70 .
14 Fe 2b 23 Fe 2a 7.71 .
14 Fe 2b 24 Fe 2a 2.67 .
15 Fe 2a 16 Fe 2a 9.35 .
15 Fe 2a 17 Fe 2b 2.72 .
15 Fe 2a 18 Fe 2b 7.64 .
15 Fe 2a 19 Fe 2b 5.71 .
15 Fe 2a 20 Fe 2b 4.60 .
15 Fe 2a 21 Fe 2a 7.19 .
15 Fe 2a 22 Fe 2a 2.71 .
15 Fe 2a 23 Fe 2a 7.25 .
15 Fe 2a 24 Fe 2a 2.67 .
16 Fe 2a 17 Fe 2b 7.64 .
16 Fe 2a 18 Fe 2b 2.72 .
16 Fe 2a 19 Fe 2b 4.60 .
16 Fe 2a 20 Fe 2b 5.71 .
16 Fe 2a 21 Fe 2a 2.71 .
16 Fe 2a 22 Fe 2a 7.19 .
16 Fe 2a 23 Fe 2a 2.67 .
16 Fe 2a 24 Fe 2a 7.25 .
17 Fe 2b 18 Fe 2b 9.35 .
17 Fe 2b 19 Fe 2b 3.41 .
17 Fe 2b 20 Fe 2b 6.05 .
17 Fe 2b 21 Fe 2a 9.32 .
17 Fe 2b 22 Fe 2a 2.64 .
17 Fe 2b 23 Fe 2a 5.58 .
17 Fe 2b 24 Fe 2a 4.70 .
18 Fe 2b 19 Fe 2b 6.05 .
18 Fe 2b 20 Fe 2b 3.41 .
18 Fe 2b 21 Fe 2a 2.64 .
18 Fe 2b 22 Fe 2a 9.32 .
18 Fe 2b 23 Fe 2a 4.70 .
18 Fe 2b 24 Fe 2a 5.58 .
19 Fe 2b 20 Fe 2b 9.35 .
19 Fe 2b 21 Fe 2a 6.02 .
19 Fe 2b 22 Fe 2a 4.32 .
19 Fe 2b 23 Fe 2a 2.63 .
19 Fe 2b 24 Fe 2a 7.76 .
20 Fe 2b 21 Fe 2a 4.32 .
20 Fe 2b 22 Fe 2a 6.02 .
20 Fe 2b 23 Fe 2a 7.76 .
20 Fe 2b 24 Fe 2a 2.63 .
21 Fe 2a 22 Fe 2a 9.35 .
21 Fe 2a 23 Fe 2a 3.87 .
21 Fe 2a 24 Fe 2a 5.61 .
22 Fe 2a 23 Fe 2a 5.61 .
22 Fe 2a 24 Fe 2a 3.87 .
23 Fe 2a 24 Fe 2a 9.35 .
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

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