Material:

Fe5CoN2

ID:

MMD-338

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

monoclinic

Space group number

5

Hermann-Mauguin

C2

Hall

C 2y

Point group

2

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)

8.0031

b (Å)

4.6761

c (Å)

4.3050

α (deg.)

90.000

β (deg.)

90.606

γ (deg.)

90.000

Volume (Å3)

161.096

Density (g/cm3)

7.549

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-46.6 meV/atom

Formation energy above hull

45.1 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

22.75 μB/cell

Averaged magnetic moment

1.42 μB/atom

Magnetic polarization, Js = μ0Ms

1.65 T (= 1313.0 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

-1.08 MJ/m3 (= -1.08 meV/cell)

Magnetic anisotropy constant, Kb-c

-0.48 MJ/m3 (= -0.48 meV/cell)

Magnetic anisotropy constant, Kb-a

0.60 MJ/m3 (= 0.61 meV/cell)

Magnetic easy axis

a

Magnetic hardness parameter, κ

0.71

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 4c 0.666430 0.333030 0.249780 -0.06 . .
2 N 4c 0.333570 0.333030 0.750220 -0.06 . .
3 N 4c 0.166430 0.833030 0.249780 -0.06 . .
4 N 4c 0.833570 0.833030 0.750220 -0.06 . .
5 Co 2a 0.000000 0.662500 0.000000 1.00 . .
6 Co 2a 0.500000 0.162500 0.000000 1.00 . .
7 Fe 4c 0.838930 0.495450 0.507200 1.94 . .
8 Fe 4c 0.161070 0.495450 0.492800 1.94 . .
9 Fe 4c 0.338930 0.995450 0.507200 1.94 . .
10 Fe 4c 0.661070 0.995450 0.492800 1.94 . .
11 Fe 2b -0.000000 0.007230 0.500000 1.96 . .
12 Fe 2b 0.500000 0.507230 0.500000 1.96 . .
13 Fe 4c 0.164540 0.170010 0.002670 1.99 . .
14 Fe 4c 0.835460 0.170010 0.997330 1.99 . .
15 Fe 4c 0.664540 0.670010 0.002670 1.99 . .
16 Fe 4c 0.335460 0.670010 0.997330 1.99 . .
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 4c 2 N 4c 3.41 .
1 N 4c 3 N 4c 4.63 .
1 N 4c 4 N 4c 3.44 .
1 N 4c 5 Co 2a 3.27 .
1 N 4c 6 Co 2a 1.88 .
1 N 4c 7 Fe 4c 1.92 .
1 N 4c 8 Fe 4c 4.15 .
1 N 4c 9 Fe 4c 3.26 .
1 N 4c 10 Fe 4c 1.89 .
1 N 4c 11 Fe 2b 3.25 .
1 N 4c 12 Fe 2b 1.90 .
1 N 4c 13 Fe 4c 4.21 .
1 N 4c 14 Fe 4c 1.90 .
1 N 4c 15 Fe 4c 1.90 .
1 N 4c 16 Fe 4c 3.26 .
2 N 4c 3 N 4c 3.44 .
2 N 4c 4 N 4c 4.63 .
2 N 4c 5 Co 2a 3.27 .
2 N 4c 6 Co 2a 1.88 .
2 N 4c 7 Fe 4c 4.15 .
2 N 4c 8 Fe 4c 1.92 .
2 N 4c 9 Fe 4c 1.89 .
2 N 4c 10 Fe 4c 3.26 .
2 N 4c 11 Fe 2b 3.25 .
2 N 4c 12 Fe 2b 1.90 .
2 N 4c 13 Fe 4c 1.90 .
2 N 4c 14 Fe 4c 4.21 .
2 N 4c 15 Fe 4c 3.26 .
2 N 4c 16 Fe 4c 1.90 .
3 N 4c 4 N 4c 3.41 .
3 N 4c 5 Co 2a 1.88 .
3 N 4c 6 Co 2a 3.27 .
3 N 4c 7 Fe 4c 3.26 .
3 N 4c 8 Fe 4c 1.89 .
3 N 4c 9 Fe 4c 1.92 .
3 N 4c 10 Fe 4c 4.15 .
3 N 4c 11 Fe 2b 1.90 .
3 N 4c 12 Fe 2b 3.25 .
3 N 4c 13 Fe 4c 1.90 .
3 N 4c 14 Fe 4c 3.26 .
3 N 4c 15 Fe 4c 4.21 .
3 N 4c 16 Fe 4c 1.90 .
4 N 4c 5 Co 2a 1.88 .
4 N 4c 6 Co 2a 3.27 .
4 N 4c 7 Fe 4c 1.89 .
4 N 4c 8 Fe 4c 3.26 .
4 N 4c 9 Fe 4c 4.15 .
4 N 4c 10 Fe 4c 1.92 .
4 N 4c 11 Fe 2b 1.90 .
4 N 4c 12 Fe 2b 3.25 .
4 N 4c 13 Fe 4c 3.26 .
4 N 4c 14 Fe 4c 1.90 .
4 N 4c 15 Fe 4c 1.90 .
4 N 4c 16 Fe 4c 4.21 .
5 Co 2a 6 Co 2a 4.63 .
5 Co 2a 7 Fe 4c 2.59 .
5 Co 2a 8 Fe 4c 2.59 .
5 Co 2a 9 Fe 4c 3.80 .
5 Co 2a 10 Fe 4c 3.80 .
5 Co 2a 11 Fe 2b 2.69 .
5 Co 2a 12 Fe 2b 4.58 .
5 Co 2a 13 Fe 4c 2.65 .
5 Co 2a 14 Fe 4c 2.65 .
5 Co 2a 15 Fe 4c 2.69 .
5 Co 2a 16 Fe 4c 2.69 .
6 Co 2a 7 Fe 4c 3.80 .
6 Co 2a 8 Fe 4c 3.80 .
6 Co 2a 9 Fe 4c 2.59 .
6 Co 2a 10 Fe 4c 2.59 .
6 Co 2a 11 Fe 2b 4.58 .
6 Co 2a 12 Fe 2b 2.69 .
6 Co 2a 13 Fe 4c 2.69 .
6 Co 2a 14 Fe 4c 2.69 .
6 Co 2a 15 Fe 4c 2.65 .
6 Co 2a 16 Fe 4c 2.65 .
7 Fe 4c 8 Fe 4c 2.58 .
7 Fe 4c 9 Fe 4c 4.63 .
7 Fe 4c 10 Fe 4c 2.74 .
7 Fe 4c 11 Fe 2b 2.62 .
7 Fe 4c 12 Fe 2b 2.71 .
7 Fe 4c 13 Fe 4c 3.68 .
7 Fe 4c 14 Fe 4c 2.60 .
7 Fe 4c 15 Fe 4c 2.69 .
7 Fe 4c 16 Fe 4c 4.55 .
8 Fe 4c 9 Fe 4c 2.74 .
8 Fe 4c 10 Fe 4c 4.63 .
8 Fe 4c 11 Fe 2b 2.62 .
8 Fe 4c 12 Fe 2b 2.71 .
8 Fe 4c 13 Fe 4c 2.60 .
8 Fe 4c 14 Fe 4c 3.68 .
8 Fe 4c 15 Fe 4c 4.55 .
8 Fe 4c 16 Fe 4c 2.69 .
9 Fe 4c 10 Fe 4c 2.58 .
9 Fe 4c 11 Fe 2b 2.71 .
9 Fe 4c 12 Fe 2b 2.62 .
9 Fe 4c 13 Fe 4c 2.69 .
9 Fe 4c 14 Fe 4c 4.55 .
9 Fe 4c 15 Fe 4c 3.68 .
9 Fe 4c 16 Fe 4c 2.60 .
10 Fe 4c 11 Fe 2b 2.71 .
10 Fe 4c 12 Fe 2b 2.62 .
10 Fe 4c 13 Fe 4c 4.55 .
10 Fe 4c 14 Fe 4c 2.69 .
10 Fe 4c 15 Fe 4c 2.60 .
10 Fe 4c 16 Fe 4c 3.68 .
11 Fe 2b 12 Fe 2b 4.63 .
11 Fe 2b 13 Fe 4c 2.63 .
11 Fe 2b 14 Fe 4c 2.63 .
11 Fe 2b 15 Fe 4c 3.76 .
11 Fe 2b 16 Fe 4c 3.76 .
12 Fe 2b 13 Fe 4c 3.76 .
12 Fe 2b 14 Fe 4c 3.76 .
12 Fe 2b 15 Fe 4c 2.63 .
12 Fe 2b 16 Fe 4c 2.63 .
13 Fe 4c 14 Fe 4c 2.63 .
13 Fe 4c 15 Fe 4c 4.63 .
13 Fe 4c 16 Fe 4c 2.71 .
14 Fe 4c 15 Fe 4c 2.71 .
14 Fe 4c 16 Fe 4c 4.63 .
15 Fe 4c 16 Fe 4c 2.63 .
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, 12, 12) 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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