Material:

Fe6Co2N

ID:

MMD-97

Explore database:

Compounds with the same formula: Fe6Co2N (12 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

139

Hermann-Mauguin

I4/mmm

Hall

-I 4 2

Point group

4/mmm

Structure data:

Normalized formula

Fe6Co2N

The number of formula units per unit cell

2

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

4

Structure search

AGA search

Lattice parameters:

a (Å)

5.6387

b (Å)

5.6387

c (Å)

6.2350

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

198.241

Density (g/cm3)

7.823

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-16.0 meV/atom

Formation energy above hull

57.4 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe6Co2N

12 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

35.46 μB/cell

Averaged magnetic moment

1.97 μB/atom

Magnetic polarization, Js = μ0Ms

2.08 T (= 1655.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

2.71 MJ/m3 (= 3.35 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.89

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 2b 0.000000 0.000000 0.500000 -0.06 . .
2 N 2b 0.500000 0.500000 0.000000 -0.06 . .
3 Co 4d 0.000000 0.500000 0.250000 1.96 . .
4 Co 4d 0.000000 0.500000 0.750000 1.96 . .
5 Co 4d 0.500000 0.000000 0.250000 1.96 . .
6 Co 4d 0.500000 0.000000 0.750000 1.96 . .
7 Fe 8h 0.255040 0.255040 0.000000 2.30 . .
8 Fe 8h 0.744960 0.744960 0.000000 2.30 . .
9 Fe 8h 0.744960 0.255040 0.000000 2.30 . .
10 Fe 8h 0.255040 0.744960 0.000000 2.30 . .
11 Fe 8h 0.755040 0.755040 0.500000 2.30 . .
12 Fe 8h 0.244960 0.244960 0.500000 2.30 . .
13 Fe 8h 0.244960 0.755040 0.500000 2.30 . .
14 Fe 8h 0.755040 0.244960 0.500000 2.30 . .
15 Fe 4e 0.000000 0.000000 0.792890 1.84 . .
16 Fe 4e 0.000000 0.000000 0.207110 1.84 . .
17 Fe 4e 0.500000 0.500000 0.292890 1.84 . .
18 Fe 4e 0.500000 0.500000 0.707110 1.84 . .
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 2b 2 N 2b 5.06 .
1 N 2b 3 Co 4d 3.22 .
1 N 2b 4 Co 4d 3.22 .
1 N 2b 5 Co 4d 3.22 .
1 N 2b 6 Co 4d 3.22 .
1 N 2b 7 Fe 8h 3.72 .
1 N 2b 8 Fe 8h 3.72 .
1 N 2b 9 Fe 8h 3.72 .
1 N 2b 10 Fe 8h 3.72 .
1 N 2b 11 Fe 8h 1.95 .
1 N 2b 12 Fe 8h 1.95 .
1 N 2b 13 Fe 8h 1.95 .
1 N 2b 14 Fe 8h 1.95 .
1 N 2b 15 Fe 4e 1.83 .
1 N 2b 16 Fe 4e 1.83 .
1 N 2b 17 Fe 4e 4.19 .
1 N 2b 18 Fe 4e 4.19 .
2 N 2b 3 Co 4d 3.22 .
2 N 2b 4 Co 4d 3.22 .
2 N 2b 5 Co 4d 3.22 .
2 N 2b 6 Co 4d 3.22 .
2 N 2b 7 Fe 8h 1.95 .
2 N 2b 8 Fe 8h 1.95 .
2 N 2b 9 Fe 8h 1.95 .
2 N 2b 10 Fe 8h 1.95 .
2 N 2b 11 Fe 8h 3.72 .
2 N 2b 12 Fe 8h 3.72 .
2 N 2b 13 Fe 8h 3.72 .
2 N 2b 14 Fe 8h 3.72 .
2 N 2b 15 Fe 4e 4.19 .
2 N 2b 16 Fe 4e 4.19 .
2 N 2b 17 Fe 4e 1.83 .
2 N 2b 18 Fe 4e 1.83 .
3 Co 4d 4 Co 4d 3.12 .
3 Co 4d 5 Co 4d 3.99 .
3 Co 4d 6 Co 4d 5.06 .
3 Co 4d 7 Fe 8h 2.53 .
3 Co 4d 8 Fe 8h 2.53 .
3 Co 4d 9 Fe 8h 2.53 .
3 Co 4d 10 Fe 8h 2.53 .
3 Co 4d 11 Fe 8h 2.53 .
3 Co 4d 12 Fe 8h 2.53 .
3 Co 4d 13 Fe 8h 2.53 .
3 Co 4d 14 Fe 8h 2.53 .
3 Co 4d 15 Fe 4e 4.01 .
3 Co 4d 16 Fe 4e 2.83 .
3 Co 4d 17 Fe 4e 2.83 .
3 Co 4d 18 Fe 4e 4.01 .
4 Co 4d 5 Co 4d 5.06 .
4 Co 4d 6 Co 4d 3.99 .
4 Co 4d 7 Fe 8h 2.53 .
4 Co 4d 8 Fe 8h 2.53 .
4 Co 4d 9 Fe 8h 2.53 .
4 Co 4d 10 Fe 8h 2.53 .
4 Co 4d 11 Fe 8h 2.53 .
4 Co 4d 12 Fe 8h 2.53 .
4 Co 4d 13 Fe 8h 2.53 .
4 Co 4d 14 Fe 8h 2.53 .
4 Co 4d 15 Fe 4e 2.83 .
4 Co 4d 16 Fe 4e 4.01 .
4 Co 4d 17 Fe 4e 4.01 .
4 Co 4d 18 Fe 4e 2.83 .
5 Co 4d 6 Co 4d 3.12 .
5 Co 4d 7 Fe 8h 2.53 .
5 Co 4d 8 Fe 8h 2.53 .
5 Co 4d 9 Fe 8h 2.53 .
5 Co 4d 10 Fe 8h 2.53 .
5 Co 4d 11 Fe 8h 2.53 .
5 Co 4d 12 Fe 8h 2.53 .
5 Co 4d 13 Fe 8h 2.53 .
5 Co 4d 14 Fe 8h 2.53 .
5 Co 4d 15 Fe 4e 4.01 .
5 Co 4d 16 Fe 4e 2.83 .
5 Co 4d 17 Fe 4e 2.83 .
5 Co 4d 18 Fe 4e 4.01 .
6 Co 4d 7 Fe 8h 2.53 .
6 Co 4d 8 Fe 8h 2.53 .
6 Co 4d 9 Fe 8h 2.53 .
6 Co 4d 10 Fe 8h 2.53 .
6 Co 4d 11 Fe 8h 2.53 .
6 Co 4d 12 Fe 8h 2.53 .
6 Co 4d 13 Fe 8h 2.53 .
6 Co 4d 14 Fe 8h 2.53 .
6 Co 4d 15 Fe 4e 2.83 .
6 Co 4d 16 Fe 4e 4.01 .
6 Co 4d 17 Fe 4e 4.01 .
6 Co 4d 18 Fe 4e 2.83 .
7 Fe 8h 8 Fe 8h 3.91 .
7 Fe 8h 9 Fe 8h 2.76 .
7 Fe 8h 10 Fe 8h 2.76 .
7 Fe 8h 11 Fe 8h 5.06 .
7 Fe 8h 12 Fe 8h 3.12 .
7 Fe 8h 13 Fe 8h 4.20 .
7 Fe 8h 14 Fe 8h 4.20 .
7 Fe 8h 15 Fe 4e 2.41 .
7 Fe 8h 16 Fe 4e 2.41 .
7 Fe 8h 17 Fe 4e 2.67 .
7 Fe 8h 18 Fe 4e 2.67 .
8 Fe 8h 9 Fe 8h 2.76 .
8 Fe 8h 10 Fe 8h 2.76 .
8 Fe 8h 11 Fe 8h 3.12 .
8 Fe 8h 12 Fe 8h 5.06 .
8 Fe 8h 13 Fe 8h 4.20 .
8 Fe 8h 14 Fe 8h 4.20 .
8 Fe 8h 15 Fe 4e 2.41 .
8 Fe 8h 16 Fe 4e 2.41 .
8 Fe 8h 17 Fe 4e 2.67 .
8 Fe 8h 18 Fe 4e 2.67 .
9 Fe 8h 10 Fe 8h 3.91 .
9 Fe 8h 11 Fe 8h 4.20 .
9 Fe 8h 12 Fe 8h 4.20 .
9 Fe 8h 13 Fe 8h 5.06 .
9 Fe 8h 14 Fe 8h 3.12 .
9 Fe 8h 15 Fe 4e 2.41 .
9 Fe 8h 16 Fe 4e 2.41 .
9 Fe 8h 17 Fe 4e 2.67 .
9 Fe 8h 18 Fe 4e 2.67 .
10 Fe 8h 11 Fe 8h 4.20 .
10 Fe 8h 12 Fe 8h 4.20 .
10 Fe 8h 13 Fe 8h 3.12 .
10 Fe 8h 14 Fe 8h 5.06 .
10 Fe 8h 15 Fe 4e 2.41 .
10 Fe 8h 16 Fe 4e 2.41 .
10 Fe 8h 17 Fe 4e 2.67 .
10 Fe 8h 18 Fe 4e 2.67 .
11 Fe 8h 12 Fe 8h 3.91 .
11 Fe 8h 13 Fe 8h 2.76 .
11 Fe 8h 14 Fe 8h 2.76 .
11 Fe 8h 15 Fe 4e 2.67 .
11 Fe 8h 16 Fe 4e 2.67 .
11 Fe 8h 17 Fe 4e 2.41 .
11 Fe 8h 18 Fe 4e 2.41 .
12 Fe 8h 13 Fe 8h 2.76 .
12 Fe 8h 14 Fe 8h 2.76 .
12 Fe 8h 15 Fe 4e 2.67 .
12 Fe 8h 16 Fe 4e 2.67 .
12 Fe 8h 17 Fe 4e 2.41 .
12 Fe 8h 18 Fe 4e 2.41 .
13 Fe 8h 14 Fe 8h 3.91 .
13 Fe 8h 15 Fe 4e 2.67 .
13 Fe 8h 16 Fe 4e 2.67 .
13 Fe 8h 17 Fe 4e 2.41 .
13 Fe 8h 18 Fe 4e 2.41 .
14 Fe 8h 15 Fe 4e 2.67 .
14 Fe 8h 16 Fe 4e 2.67 .
14 Fe 8h 17 Fe 4e 2.41 .
14 Fe 8h 18 Fe 4e 2.41 .
15 Fe 4e 16 Fe 4e 2.58 .
15 Fe 4e 17 Fe 4e 5.06 .
15 Fe 4e 18 Fe 4e 4.02 .
16 Fe 4e 17 Fe 4e 4.02 .
16 Fe 4e 18 Fe 4e 5.06 .
17 Fe 4e 18 Fe 4e 2.58 .
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) = (12, 12, 10) 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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