Material:

Fe7Co9N2

ID:

MMD-492

Explore database:

Compounds with the same formula: Fe7Co9N2 (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

tetragonal

Space group number

99

Hermann-Mauguin

P4mm

Hall

P 4 -2

Point group

4mm

Structure data:

Normalized formula

Fe7Co9N2

The number of formula units per unit cell

1

The total number of atoms per unit cell

18

The number of inequivalent sites per unit cell

10

Structure search

AGA search

Lattice parameters:

a (Å)

5.1250

b (Å)

5.1250

c (Å)

7.1970

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

189.034

Density (g/cm3)

8.339

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-7.8 meV/atom

Formation energy above hull

59.7 meV/atom

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe7Co9N2

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

Ferromagnetic

Total magnetic moment

26.22 μB/cell

Averaged magnetic moment

1.46 μB/atom

Magnetic polarization, Js = μ0Ms

1.62 T (= 1289.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.14 MJ/m3 (= 0.17 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.26

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 1a 0.000000 0.000000 0.740450 -0.04 . .
2 N 1b 0.500000 0.500000 0.240660 -0.06 . .
3 Co 4d 0.744330 0.744330 0.741910 1.00 . .
4 Co 4d 0.255670 0.255670 0.741910 1.00 . .
5 Co 4d 0.255670 0.744330 0.741910 1.00 . .
6 Co 4d 0.744330 0.255670 0.741910 1.00 . .
7 Co 4d 0.242800 0.242800 0.239380 1.05 . .
8 Co 4d 0.757200 0.757200 0.239380 1.05 . .
9 Co 4d 0.757200 0.242800 0.239380 1.05 . .
10 Co 4d 0.242800 0.757200 0.239380 1.05 . .
11 Co 1a 0.000000 0.000000 0.000000 1.16 . .
12 Fe 1a 0.000000 0.000000 0.479850 1.79 . .
13 Fe 1b 0.500000 0.500000 0.501420 1.80 . .
14 Fe 1b 0.500000 0.500000 0.979830 1.82 . .
15 Fe 2c 0.500000 0.000000 0.990500 2.62 . .
16 Fe 2c 0.000000 0.500000 0.990500 2.62 . .
17 Fe 2c 0.500000 0.000000 0.490600 2.59 . .
18 Fe 2c 0.000000 0.500000 0.490600 2.59 . .
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 1a 2 N 1b 5.11 .
1 N 1a 3 Co 4d 1.85 .
1 N 1a 4 Co 4d 1.85 .
1 N 1a 5 Co 4d 1.85 .
1 N 1a 6 Co 4d 1.85 .
1 N 1a 7 Co 4d 4.00 .
1 N 1a 8 Co 4d 4.00 .
1 N 1a 9 Co 4d 4.00 .
1 N 1a 10 Co 4d 4.00 .
1 N 1a 11 Co 1a 1.87 .
1 N 1a 12 Fe 1a 1.88 .
1 N 1a 13 Fe 1b 4.01 .
1 N 1a 14 Fe 1b 4.01 .
1 N 1a 15 Fe 2c 3.13 .
1 N 1a 16 Fe 2c 3.13 .
1 N 1a 17 Fe 2c 3.13 .
1 N 1a 18 Fe 2c 3.13 .
2 N 1b 3 Co 4d 4.00 .
2 N 1b 4 Co 4d 4.00 .
2 N 1b 5 Co 4d 4.00 .
2 N 1b 6 Co 4d 4.00 .
2 N 1b 7 Co 4d 1.86 .
2 N 1b 8 Co 4d 1.86 .
2 N 1b 9 Co 4d 1.86 .
2 N 1b 10 Co 4d 1.86 .
2 N 1b 11 Co 1a 4.02 .
2 N 1b 12 Fe 1a 4.01 .
2 N 1b 13 Fe 1b 1.88 .
2 N 1b 14 Fe 1b 1.88 .
2 N 1b 15 Fe 2c 3.13 .
2 N 1b 16 Fe 2c 3.13 .
2 N 1b 17 Fe 2c 3.13 .
2 N 1b 18 Fe 2c 3.13 .
3 Co 4d 4 Co 4d 3.54 .
3 Co 4d 5 Co 4d 2.50 .
3 Co 4d 6 Co 4d 2.50 .
3 Co 4d 7 Co 4d 5.09 .
3 Co 4d 8 Co 4d 3.58 .
3 Co 4d 9 Co 4d 4.40 .
3 Co 4d 10 Co 4d 4.40 .
3 Co 4d 11 Co 1a 2.62 .
3 Co 4d 12 Fe 1a 2.64 .
3 Co 4d 13 Fe 1b 2.48 .
3 Co 4d 14 Fe 1b 2.46 .
3 Co 4d 15 Fe 2c 2.55 .
3 Co 4d 16 Fe 2c 2.55 .
3 Co 4d 17 Fe 2c 2.56 .
3 Co 4d 18 Fe 2c 2.56 .
4 Co 4d 5 Co 4d 2.50 .
4 Co 4d 6 Co 4d 2.50 .
4 Co 4d 7 Co 4d 3.58 .
4 Co 4d 8 Co 4d 5.09 .
4 Co 4d 9 Co 4d 4.40 .
4 Co 4d 10 Co 4d 4.40 .
4 Co 4d 11 Co 1a 2.62 .
4 Co 4d 12 Fe 1a 2.64 .
4 Co 4d 13 Fe 1b 2.48 .
4 Co 4d 14 Fe 1b 2.46 .
4 Co 4d 15 Fe 2c 2.55 .
4 Co 4d 16 Fe 2c 2.55 .
4 Co 4d 17 Fe 2c 2.56 .
4 Co 4d 18 Fe 2c 2.56 .
5 Co 4d 6 Co 4d 3.54 .
5 Co 4d 7 Co 4d 4.40 .
5 Co 4d 8 Co 4d 4.40 .
5 Co 4d 9 Co 4d 5.09 .
5 Co 4d 10 Co 4d 3.58 .
5 Co 4d 11 Co 1a 2.62 .
5 Co 4d 12 Fe 1a 2.64 .
5 Co 4d 13 Fe 1b 2.48 .
5 Co 4d 14 Fe 1b 2.46 .
5 Co 4d 15 Fe 2c 2.55 .
5 Co 4d 16 Fe 2c 2.55 .
5 Co 4d 17 Fe 2c 2.56 .
5 Co 4d 18 Fe 2c 2.56 .
6 Co 4d 7 Co 4d 4.40 .
6 Co 4d 8 Co 4d 4.40 .
6 Co 4d 9 Co 4d 3.58 .
6 Co 4d 10 Co 4d 5.09 .
6 Co 4d 11 Co 1a 2.62 .
6 Co 4d 12 Fe 1a 2.64 .
6 Co 4d 13 Fe 1b 2.48 .
6 Co 4d 14 Fe 1b 2.46 .
6 Co 4d 15 Fe 2c 2.55 .
6 Co 4d 16 Fe 2c 2.55 .
6 Co 4d 17 Fe 2c 2.56 .
6 Co 4d 18 Fe 2c 2.56 .
7 Co 4d 8 Co 4d 3.52 .
7 Co 4d 9 Co 4d 2.49 .
7 Co 4d 10 Co 4d 2.49 .
7 Co 4d 11 Co 1a 2.46 .
7 Co 4d 12 Fe 1a 2.47 .
7 Co 4d 13 Fe 1b 2.65 .
7 Co 4d 14 Fe 1b 2.64 .
7 Co 4d 15 Fe 2c 2.55 .
7 Co 4d 16 Fe 2c 2.55 .
7 Co 4d 17 Fe 2c 2.56 .
7 Co 4d 18 Fe 2c 2.56 .
8 Co 4d 9 Co 4d 2.49 .
8 Co 4d 10 Co 4d 2.49 .
8 Co 4d 11 Co 1a 2.46 .
8 Co 4d 12 Fe 1a 2.47 .
8 Co 4d 13 Fe 1b 2.65 .
8 Co 4d 14 Fe 1b 2.64 .
8 Co 4d 15 Fe 2c 2.55 .
8 Co 4d 16 Fe 2c 2.55 .
8 Co 4d 17 Fe 2c 2.56 .
8 Co 4d 18 Fe 2c 2.56 .
9 Co 4d 10 Co 4d 3.52 .
9 Co 4d 11 Co 1a 2.46 .
9 Co 4d 12 Fe 1a 2.47 .
9 Co 4d 13 Fe 1b 2.65 .
9 Co 4d 14 Fe 1b 2.64 .
9 Co 4d 15 Fe 2c 2.55 .
9 Co 4d 16 Fe 2c 2.55 .
9 Co 4d 17 Fe 2c 2.56 .
9 Co 4d 18 Fe 2c 2.56 .
10 Co 4d 11 Co 1a 2.46 .
10 Co 4d 12 Fe 1a 2.47 .
10 Co 4d 13 Fe 1b 2.65 .
10 Co 4d 14 Fe 1b 2.64 .
10 Co 4d 15 Fe 2c 2.55 .
10 Co 4d 16 Fe 2c 2.55 .
10 Co 4d 17 Fe 2c 2.56 .
10 Co 4d 18 Fe 2c 2.56 .
11 Co 1a 12 Fe 1a 3.45 .
11 Co 1a 13 Fe 1b 5.10 .
11 Co 1a 14 Fe 1b 3.63 .
11 Co 1a 15 Fe 2c 2.56 .
11 Co 1a 16 Fe 2c 2.56 .
11 Co 1a 17 Fe 2c 4.36 .
11 Co 1a 18 Fe 2c 4.36 .
12 Fe 1a 13 Fe 1b 3.63 .
12 Fe 1a 14 Fe 1b 5.11 .
12 Fe 1a 15 Fe 2c 4.36 .
12 Fe 1a 16 Fe 2c 4.36 .
12 Fe 1a 17 Fe 2c 2.56 .
12 Fe 1a 18 Fe 2c 2.56 .
13 Fe 1b 14 Fe 1b 3.44 .
13 Fe 1b 15 Fe 2c 4.35 .
13 Fe 1b 16 Fe 2c 4.35 .
13 Fe 1b 17 Fe 2c 2.56 .
13 Fe 1b 18 Fe 2c 2.56 .
14 Fe 1b 15 Fe 2c 2.56 .
14 Fe 1b 16 Fe 2c 2.56 .
14 Fe 1b 17 Fe 2c 4.35 .
14 Fe 1b 18 Fe 2c 4.35 .
15 Fe 2c 16 Fe 2c 3.62 .
15 Fe 2c 17 Fe 2c 3.60 .
15 Fe 2c 18 Fe 2c 5.11 .
16 Fe 2c 17 Fe 2c 5.11 .
16 Fe 2c 18 Fe 2c 3.60 .
17 Fe 2c 18 Fe 2c 3.62 .
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, 8) 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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