Material:

Fe5CoN2

ID:

MMD-18

Explore database:

Compounds with the same formula: Fe5CoN2 (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

orthorhombic

Space group number

65

Hermann-Mauguin

Cmmm

Hall

-C 2 2

Point group

mmm

Structure data:

Normalized formula

Fe5CoN2

The number of formula units per unit cell

2

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

5

Structure search

AGA search

Lattice parameters:

a (Å)

11.3008

b (Å)

3.8276

c (Å)

3.7723

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

163.170

Density (g/cm3)

7.453

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-8.2 meV/atom

Formation energy above hull

83.6 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe5CoN2

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

24.79 μB/cell

Averaged magnetic moment

1.55 μB/atom

Magnetic polarization, Js = μ0Ms

1.77 T (= 1408.5 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-1.37 MJ/m3 (= -1.39 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.30 MJ/m3 (= -0.30 meV/cell)

Magnetic anisotropy constant, Kb-a

1.07 MJ/m3 (= 1.09 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.74

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4i 0.666010 0.000000 0.000000 -0.01 . .
2 N 4i 0.333990 0.000000 0.000000 -0.01 . .
3 N 4i 0.166010 0.500000 0.000000 -0.01 . .
4 N 4i 0.833990 0.500000 0.000000 -0.01 . .
5 Co 2d 0.000000 0.000000 0.500000 1.96 . .
6 Co 2d 0.500000 0.500000 0.500000 1.96 . .
7 Fe 4i 0.849650 0.000000 0.000000 2.03 . .
8 Fe 4i 0.150350 0.000000 0.000000 2.03 . .
9 Fe 4i 0.349650 0.500000 0.000000 2.03 . .
10 Fe 4i 0.650350 0.500000 0.000000 2.03 . .
11 Fe 4j 0.664820 0.000000 0.500000 2.00 . .
12 Fe 4j 0.335180 0.000000 0.500000 2.00 . .
13 Fe 4j 0.164820 0.500000 0.500000 2.00 . .
14 Fe 4j 0.835180 0.500000 0.500000 2.00 . .
15 Fe 2b 0.500000 0.000000 0.000000 1.76 . .
16 Fe 2b 0.000000 0.500000 0.000000 1.76 . .
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 4i 2 N 4i 3.75 .
1 N 4i 3 N 4i 5.97 .
1 N 4i 4 N 4i 2.70 .
1 N 4i 5 Co 2d 4.22 .
1 N 4i 6 Co 2d 3.28 .
1 N 4i 7 Fe 4i 2.08 .
1 N 4i 8 Fe 4i 5.47 .
1 N 4i 9 Fe 4i 4.06 .
1 N 4i 10 Fe 4i 1.92 .
1 N 4i 11 Fe 4j 1.89 .
1 N 4i 12 Fe 4j 4.19 .
1 N 4i 13 Fe 4j 6.24 .
1 N 4i 14 Fe 4j 3.30 .
1 N 4i 15 Fe 2b 1.88 .
1 N 4i 16 Fe 2b 4.23 .
2 N 4i 3 N 4i 2.70 .
2 N 4i 4 N 4i 5.97 .
2 N 4i 5 Co 2d 4.22 .
2 N 4i 6 Co 2d 3.28 .
2 N 4i 7 Fe 4i 5.47 .
2 N 4i 8 Fe 4i 2.08 .
2 N 4i 9 Fe 4i 1.92 .
2 N 4i 10 Fe 4i 4.06 .
2 N 4i 11 Fe 4j 4.19 .
2 N 4i 12 Fe 4j 1.89 .
2 N 4i 13 Fe 4j 3.30 .
2 N 4i 14 Fe 4j 6.24 .
2 N 4i 15 Fe 2b 1.88 .
2 N 4i 16 Fe 2b 4.23 .
3 N 4i 4 N 4i 3.75 .
3 N 4i 5 Co 2d 3.28 .
3 N 4i 6 Co 2d 4.22 .
3 N 4i 7 Fe 4i 4.06 .
3 N 4i 8 Fe 4i 1.92 .
3 N 4i 9 Fe 4i 2.08 .
3 N 4i 10 Fe 4i 5.47 .
3 N 4i 11 Fe 4j 6.24 .
3 N 4i 12 Fe 4j 3.30 .
3 N 4i 13 Fe 4j 1.89 .
3 N 4i 14 Fe 4j 4.19 .
3 N 4i 15 Fe 2b 4.23 .
3 N 4i 16 Fe 2b 1.88 .
4 N 4i 5 Co 2d 3.28 .
4 N 4i 6 Co 2d 4.22 .
4 N 4i 7 Fe 4i 1.92 .
4 N 4i 8 Fe 4i 4.06 .
4 N 4i 9 Fe 4i 5.47 .
4 N 4i 10 Fe 4i 2.08 .
4 N 4i 11 Fe 4j 3.30 .
4 N 4i 12 Fe 4j 6.24 .
4 N 4i 13 Fe 4j 4.19 .
4 N 4i 14 Fe 4j 1.89 .
4 N 4i 15 Fe 2b 4.23 .
4 N 4i 16 Fe 2b 1.88 .
5 Co 2d 6 Co 2d 5.97 .
5 Co 2d 7 Fe 4i 2.54 .
5 Co 2d 8 Fe 4i 2.54 .
5 Co 2d 9 Fe 4i 4.78 .
5 Co 2d 10 Fe 4i 4.78 .
5 Co 2d 11 Fe 4j 3.79 .
5 Co 2d 12 Fe 4j 3.79 .
5 Co 2d 13 Fe 4j 2.67 .
5 Co 2d 14 Fe 4j 2.67 .
5 Co 2d 15 Fe 2b 5.96 .
5 Co 2d 16 Fe 2b 2.69 .
6 Co 2d 7 Fe 4i 4.78 .
6 Co 2d 8 Fe 4i 4.78 .
6 Co 2d 9 Fe 4i 2.54 .
6 Co 2d 10 Fe 4i 2.54 .
6 Co 2d 11 Fe 4j 2.67 .
6 Co 2d 12 Fe 4j 2.67 .
6 Co 2d 13 Fe 4j 3.79 .
6 Co 2d 14 Fe 4j 3.79 .
6 Co 2d 15 Fe 2b 2.69 .
6 Co 2d 16 Fe 2b 5.96 .
7 Fe 4i 8 Fe 4i 3.40 .
7 Fe 4i 9 Fe 4i 5.97 .
7 Fe 4i 10 Fe 4i 2.96 .
7 Fe 4i 11 Fe 4j 2.81 .
7 Fe 4i 12 Fe 4j 5.80 .
7 Fe 4i 13 Fe 4j 4.46 .
7 Fe 4i 14 Fe 4j 2.69 .
7 Fe 4i 15 Fe 2b 3.95 .
7 Fe 4i 16 Fe 2b 2.56 .
8 Fe 4i 9 Fe 4i 2.96 .
8 Fe 4i 10 Fe 4i 5.97 .
8 Fe 4i 11 Fe 4j 5.80 .
8 Fe 4i 12 Fe 4j 2.81 .
8 Fe 4i 13 Fe 4j 2.69 .
8 Fe 4i 14 Fe 4j 4.46 .
8 Fe 4i 15 Fe 2b 3.95 .
8 Fe 4i 16 Fe 2b 2.56 .
9 Fe 4i 10 Fe 4i 3.40 .
9 Fe 4i 11 Fe 4j 4.46 .
9 Fe 4i 12 Fe 4j 2.69 .
9 Fe 4i 13 Fe 4j 2.81 .
9 Fe 4i 14 Fe 4j 5.80 .
9 Fe 4i 15 Fe 2b 2.56 .
9 Fe 4i 16 Fe 2b 3.95 .
10 Fe 4i 11 Fe 4j 2.69 .
10 Fe 4i 12 Fe 4j 4.46 .
10 Fe 4i 13 Fe 4j 5.80 .
10 Fe 4i 14 Fe 4j 2.81 .
10 Fe 4i 15 Fe 2b 2.56 .
10 Fe 4i 16 Fe 2b 3.95 .
11 Fe 4j 12 Fe 4j 3.73 .
11 Fe 4j 13 Fe 4j 5.97 .
11 Fe 4j 14 Fe 4j 2.71 .
11 Fe 4j 15 Fe 2b 2.65 .
11 Fe 4j 16 Fe 2b 4.64 .
12 Fe 4j 13 Fe 4j 2.71 .
12 Fe 4j 14 Fe 4j 5.97 .
12 Fe 4j 15 Fe 2b 2.65 .
12 Fe 4j 16 Fe 2b 4.64 .
13 Fe 4j 14 Fe 4j 3.73 .
13 Fe 4j 15 Fe 2b 4.64 .
13 Fe 4j 16 Fe 2b 2.65 .
14 Fe 4j 15 Fe 2b 4.64 .
14 Fe 4j 16 Fe 2b 2.65 .
15 Fe 2b 16 Fe 2b 5.97 .
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) = (6, 16, 16) 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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