Material:

FeCo5N4

ID:

MMD-2704

Explore database:

Compounds with the same formula: FeCo5N4 (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

orthorhombic

Space group number

59

Hermann-Mauguin

Pmmn

Hall

P 2 2ab -1ab

Point group

mmm

Structure data:

Normalized formula

FeCo5N4

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

5

Structure search

MP

Lattice parameters:

a (Å)

5.8868

b (Å)

6.8388

c (Å)

4.5277

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

182.278

Density (g/cm3)

7.407

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

140.0 meV/atom

Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: FeCo5N4

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

non-magnetic

Total magnetic moment

0.00 μB/cell

Averaged magnetic moment

0.00 μB/atom

Magnetic polarization, Js = μ0Ms

0.00 T (= 0.0 emu/cm3)
Data for the Curie temperature are not available for this entry.
Data for the magnetic anisotropy are not available for this entry.

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 2b 0.320747 0.000000 0.500000 0.00 . .
2 Fe 2b 0.679253 0.500000 0.000000 0.00 . .
3 Co 8g 0.747469 0.274871 0.315193 0.00 . .
4 Co 8g 0.747469 0.274871 0.684807 0.00 . .
5 Co 8g 0.747469 0.725129 0.315193 0.00 . .
6 Co 8g 0.747469 0.725129 0.684807 0.00 . .
7 Co 8g 0.252531 0.225129 0.184807 0.00 . .
8 Co 8g 0.252531 0.225129 0.815193 0.00 . .
9 Co 8g 0.252531 0.774871 0.184807 0.00 . .
10 Co 8g 0.252531 0.774871 0.815193 0.00 . .
11 Co 2a 0.238918 0.500000 0.500000 -0.00 . .
12 Co 2a 0.761082 0.000000 0.000000 -0.00 . .
13 N 4e 0.030740 0.776218 0.500000 0.00 . .
14 N 4e 0.030740 0.223782 0.500000 0.00 . .
15 N 4e 0.969260 0.723782 0.000000 0.00 . .
16 N 4e 0.969260 0.276218 0.000000 0.00 . .
17 N 4f 0.454540 0.500000 0.238420 -0.00 . .
18 N 4f 0.454540 0.500000 0.761580 -0.00 . .
19 N 4f 0.545460 0.000000 0.261580 -0.00 . .
20 N 4f 0.545460 0.000000 0.738420 -0.00 . .
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 Fe 2b 2 Fe 2b 4.61 .
1 Fe 2b 3 Co 8g 3.25 .
1 Fe 2b 4 Co 8g 3.25 .
1 Fe 2b 5 Co 8g 3.25 .
1 Fe 2b 6 Co 8g 3.25 .
1 Fe 2b 7 Co 8g 2.14 .
1 Fe 2b 8 Co 8g 2.14 .
1 Fe 2b 9 Co 8g 2.14 .
1 Fe 2b 10 Co 8g 2.14 .
1 Fe 2b 11 Co 2a 3.45 .
1 Fe 2b 12 Co 2a 3.44 .
1 Fe 2b 13 N 4e 2.29 .
1 Fe 2b 14 N 4e 2.29 .
1 Fe 2b 15 N 4e 3.60 .
1 Fe 2b 16 N 4e 3.60 .
1 Fe 2b 17 N 4f 3.70 .
1 Fe 2b 18 N 4f 3.70 .
1 Fe 2b 19 N 4f 1.71 .
1 Fe 2b 20 N 4f 1.71 .
2 Fe 2b 3 Co 8g 2.14 .
2 Fe 2b 4 Co 8g 2.14 .
2 Fe 2b 5 Co 8g 2.14 .
2 Fe 2b 6 Co 8g 2.14 .
2 Fe 2b 7 Co 8g 3.25 .
2 Fe 2b 8 Co 8g 3.25 .
2 Fe 2b 9 Co 8g 3.25 .
2 Fe 2b 10 Co 8g 3.25 .
2 Fe 2b 11 Co 2a 3.44 .
2 Fe 2b 12 Co 2a 3.45 .
2 Fe 2b 13 N 4e 3.60 .
2 Fe 2b 14 N 4e 3.60 .
2 Fe 2b 15 N 4e 2.29 .
2 Fe 2b 16 N 4e 2.29 .
2 Fe 2b 17 N 4f 1.71 .
2 Fe 2b 18 N 4f 1.71 .
2 Fe 2b 19 N 4f 3.70 .
2 Fe 2b 20 N 4f 3.70 .
3 Co 8g 4 Co 8g 1.67 .
3 Co 8g 5 Co 8g 3.08 .
3 Co 8g 6 Co 8g 3.50 .
3 Co 8g 7 Co 8g 2.99 .
3 Co 8g 8 Co 8g 3.71 .
3 Co 8g 9 Co 8g 4.53 .
3 Co 8g 10 Co 8g 5.03 .
3 Co 8g 11 Co 2a 3.38 .
3 Co 8g 12 Co 2a 2.36 .
3 Co 8g 13 N 4e 3.89 .
3 Co 8g 14 N 4e 1.90 .
3 Co 8g 15 N 4e 3.63 .
3 Co 8g 16 N 4e 1.93 .
3 Co 8g 17 N 4f 2.34 .
3 Co 8g 18 N 4f 3.07 .
3 Co 8g 19 N 4f 2.24 .
3 Co 8g 20 N 4f 2.94 .
4 Co 8g 5 Co 8g 3.50 .
4 Co 8g 6 Co 8g 3.08 .
4 Co 8g 7 Co 8g 3.71 .
4 Co 8g 8 Co 8g 2.99 .
4 Co 8g 9 Co 8g 5.03 .
4 Co 8g 10 Co 8g 4.53 .
4 Co 8g 11 Co 2a 3.38 .
4 Co 8g 12 Co 2a 2.36 .
4 Co 8g 13 N 4e 3.89 .
4 Co 8g 14 N 4e 1.90 .
4 Co 8g 15 N 4e 3.63 .
4 Co 8g 16 N 4e 1.93 .
4 Co 8g 17 N 4f 3.07 .
4 Co 8g 18 N 4f 2.34 .
4 Co 8g 19 N 4f 2.94 .
4 Co 8g 20 N 4f 2.24 .
5 Co 8g 6 Co 8g 1.67 .
5 Co 8g 7 Co 8g 4.53 .
5 Co 8g 8 Co 8g 5.03 .
5 Co 8g 9 Co 8g 2.99 .
5 Co 8g 10 Co 8g 3.71 .
5 Co 8g 11 Co 2a 3.38 .
5 Co 8g 12 Co 2a 2.36 .
5 Co 8g 13 N 4e 1.90 .
5 Co 8g 14 N 4e 3.89 .
5 Co 8g 15 N 4e 1.93 .
5 Co 8g 16 N 4e 3.63 .
5 Co 8g 17 N 4f 2.34 .
5 Co 8g 18 N 4f 3.07 .
5 Co 8g 19 N 4f 2.24 .
5 Co 8g 20 N 4f 2.94 .
6 Co 8g 7 Co 8g 5.03 .
6 Co 8g 8 Co 8g 4.53 .
6 Co 8g 9 Co 8g 3.71 .
6 Co 8g 10 Co 8g 2.99 .
6 Co 8g 11 Co 2a 3.38 .
6 Co 8g 12 Co 2a 2.36 .
6 Co 8g 13 N 4e 1.90 .
6 Co 8g 14 N 4e 3.89 .
6 Co 8g 15 N 4e 1.93 .
6 Co 8g 16 N 4e 3.63 .
6 Co 8g 17 N 4f 3.07 .
6 Co 8g 18 N 4f 2.34 .
6 Co 8g 19 N 4f 2.94 .
6 Co 8g 20 N 4f 2.24 .
7 Co 8g 8 Co 8g 1.67 .
7 Co 8g 9 Co 8g 3.08 .
7 Co 8g 10 Co 8g 3.50 .
7 Co 8g 11 Co 2a 2.36 .
7 Co 8g 12 Co 2a 3.38 .
7 Co 8g 13 N 4e 3.63 .
7 Co 8g 14 N 4e 1.93 .
7 Co 8g 15 N 4e 3.89 .
7 Co 8g 16 N 4e 1.90 .
7 Co 8g 17 N 4f 2.24 .
7 Co 8g 18 N 4f 2.94 .
7 Co 8g 19 N 4f 2.34 .
7 Co 8g 20 N 4f 3.07 .
8 Co 8g 9 Co 8g 3.50 .
8 Co 8g 10 Co 8g 3.08 .
8 Co 8g 11 Co 2a 2.36 .
8 Co 8g 12 Co 2a 3.38 .
8 Co 8g 13 N 4e 3.63 .
8 Co 8g 14 N 4e 1.93 .
8 Co 8g 15 N 4e 3.89 .
8 Co 8g 16 N 4e 1.90 .
8 Co 8g 17 N 4f 2.94 .
8 Co 8g 18 N 4f 2.24 .
8 Co 8g 19 N 4f 3.07 .
8 Co 8g 20 N 4f 2.34 .
9 Co 8g 10 Co 8g 1.67 .
9 Co 8g 11 Co 2a 2.36 .
9 Co 8g 12 Co 2a 3.38 .
9 Co 8g 13 N 4e 1.93 .
9 Co 8g 14 N 4e 3.63 .
9 Co 8g 15 N 4e 1.90 .
9 Co 8g 16 N 4e 3.89 .
9 Co 8g 17 N 4f 2.24 .
9 Co 8g 18 N 4f 2.94 .
9 Co 8g 19 N 4f 2.34 .
9 Co 8g 20 N 4f 3.07 .
10 Co 8g 11 Co 2a 2.36 .
10 Co 8g 12 Co 2a 3.38 .
10 Co 8g 13 N 4e 1.93 .
10 Co 8g 14 N 4e 3.63 .
10 Co 8g 15 N 4e 1.90 .
10 Co 8g 16 N 4e 3.89 .
10 Co 8g 17 N 4f 2.94 .
10 Co 8g 18 N 4f 2.24 .
10 Co 8g 19 N 4f 3.07 .
10 Co 8g 20 N 4f 2.34 .
11 Co 2a 12 Co 2a 4.97 .
11 Co 2a 13 N 4e 2.25 .
11 Co 2a 14 N 4e 2.25 .
11 Co 2a 15 N 4e 3.16 .
11 Co 2a 16 N 4e 3.16 .
11 Co 2a 17 N 4f 1.74 .
11 Co 2a 18 N 4f 1.74 .
11 Co 2a 19 N 4f 4.01 .
11 Co 2a 20 N 4f 4.01 .
12 Co 2a 13 N 4e 3.16 .
12 Co 2a 14 N 4e 3.16 .
12 Co 2a 15 N 4e 2.25 .
12 Co 2a 16 N 4e 2.25 .
12 Co 2a 17 N 4f 4.01 .
12 Co 2a 18 N 4f 4.01 .
12 Co 2a 19 N 4f 1.74 .
12 Co 2a 20 N 4f 1.74 .
13 N 4e 14 N 4e 3.06 .
13 N 4e 15 N 4e 2.32 .
13 N 4e 16 N 4e 4.12 .
13 N 4e 17 N 4f 3.35 .
13 N 4e 18 N 4f 3.35 .
13 N 4e 19 N 4f 3.42 .
13 N 4e 20 N 4f 3.42 .
14 N 4e 15 N 4e 4.12 .
14 N 4e 16 N 4e 2.32 .
14 N 4e 17 N 4f 3.35 .
14 N 4e 18 N 4f 3.35 .
14 N 4e 19 N 4f 3.42 .
14 N 4e 20 N 4f 3.42 .
15 N 4e 16 N 4e 3.06 .
15 N 4e 17 N 4f 3.42 .
15 N 4e 18 N 4f 3.42 .
15 N 4e 19 N 4f 3.35 .
15 N 4e 20 N 4f 3.35 .
16 N 4e 17 N 4f 3.42 .
16 N 4e 18 N 4f 3.42 .
16 N 4e 19 N 4f 3.35 .
16 N 4e 20 N 4f 3.35 .
17 N 4f 18 N 4f 2.16 .
17 N 4f 19 N 4f 3.46 .
17 N 4f 20 N 4f 4.14 .
18 N 4f 19 N 4f 4.14 .
18 N 4f 20 N 4f 3.46 .
19 N 4f 20 N 4f 2.16 .
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:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (None, None, None) 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

Materials Project: mp-1246461
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