Material:

Fe7C3

ID:

MMD-1169

Explore database:

Compounds with the same formula: Fe7C3 (2 entries found)
Compounds with the same elements: Fe-C (19 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

hexagonal

Space group number

186

Hermann-Mauguin

P6_3mc

Hall

P 6c -2c

Point group

6mm

Structure data:

Normalized formula

Fe7C3

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

4

Structure search

MP

Lattice parameters:

a (Å)

6.8258

b (Å)

6.8258

c (Å)

4.4948

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

120.000

Volume (Å3)

181.363

Density (g/cm3)

7.818

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

35.8 meV/atom

Formation energy above hull

35.8 meV/atom

Phase diagram:

Phase diagram

Related structures:

Compounds with the same formula: Fe7C3

2 entries found

Compounds with the same elements: Fe-C

19 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

23.55 μB/cell

Averaged magnetic moment

1.18 μB/atom

Magnetic polarization, Js = μ0Ms

1.51 T (= 1201.6 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.22 MJ/m3 (= 0.25 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.35

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 6c 0.091304 0.545652 0.315820 1.91 . .
2 Fe 6c 0.545652 0.454348 0.815820 1.91 . .
3 Fe 6c 0.122406 0.877594 0.989684 1.37 . .
4 Fe 6c 0.244811 0.122406 0.489684 1.37 . .
5 Fe 6c 0.877594 0.755189 0.489684 1.37 . .
6 Fe 6c 0.122406 0.244811 0.989684 1.37 . .
7 Fe 6c 0.755189 0.877594 0.989684 1.37 . .
8 Fe 6c 0.877594 0.122406 0.489684 1.37 . .
9 Fe 6c 0.454348 0.908696 0.315820 1.91 . .
10 Fe 6c 0.545652 0.091304 0.815820 1.91 . .
11 Fe 6c 0.908696 0.454348 0.815820 1.91 . .
12 Fe 6c 0.454348 0.545652 0.315820 1.91 . .
13 Fe 2b 0.666667 0.333333 0.307889 1.60 . .
14 Fe 2b 0.333333 0.666667 0.807889 1.60 . .
15 C 6c 0.813441 0.186559 0.095867 -0.10 . .
16 C 6c 0.626882 0.813441 0.595867 -0.10 . .
17 C 6c 0.186559 0.373118 0.595867 -0.10 . .
18 C 6c 0.813441 0.626882 0.095867 -0.10 . .
19 C 6c 0.373118 0.186559 0.095867 -0.10 . .
20 C 6c 0.186559 0.813441 0.595867 -0.10 . .
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 6c 2 Fe 6c 4.12 .
1 Fe 6c 3 Fe 6c 2.62 .
1 Fe 6c 4 Fe 6c 3.62 .
1 Fe 6c 5 Fe 6c 2.62 .
1 Fe 6c 6 Fe 6c 2.62 .
1 Fe 6c 7 Fe 6c 4.19 .
1 Fe 6c 8 Fe 6c 2.62 .
1 Fe 6c 9 Fe 6c 2.48 .
1 Fe 6c 10 Fe 6c 4.12 .
1 Fe 6c 11 Fe 6c 2.49 .
1 Fe 6c 12 Fe 6c 2.48 .
1 Fe 6c 13 Fe 2b 2.51 .
1 Fe 6c 14 Fe 2b 2.63 .
1 Fe 6c 15 C 6c 2.44 .
1 Fe 6c 16 C 6c 3.41 .
1 Fe 6c 17 C 6c 2.04 .
1 Fe 6c 18 C 6c 2.44 .
1 Fe 6c 19 C 6c 3.92 .
1 Fe 6c 20 C 6c 2.04 .
2 Fe 6c 3 Fe 6c 3.62 .
2 Fe 6c 4 Fe 6c 2.62 .
2 Fe 6c 5 Fe 6c 2.62 .
2 Fe 6c 6 Fe 6c 2.62 .
2 Fe 6c 7 Fe 6c 2.62 .
2 Fe 6c 8 Fe 6c 4.19 .
2 Fe 6c 9 Fe 6c 4.12 .
2 Fe 6c 10 Fe 6c 2.48 .
2 Fe 6c 11 Fe 6c 2.48 .
2 Fe 6c 12 Fe 6c 2.49 .
2 Fe 6c 13 Fe 2b 2.63 .
2 Fe 6c 14 Fe 2b 2.51 .
2 Fe 6c 15 C 6c 3.41 .
2 Fe 6c 16 C 6c 2.44 .
2 Fe 6c 17 C 6c 2.44 .
2 Fe 6c 18 C 6c 2.04 .
2 Fe 6c 19 C 6c 2.04 .
2 Fe 6c 20 C 6c 3.92 .
3 Fe 6c 4 Fe 6c 2.67 .
3 Fe 6c 5 Fe 6c 2.67 .
3 Fe 6c 6 Fe 6c 2.51 .
3 Fe 6c 7 Fe 6c 2.51 .
3 Fe 6c 8 Fe 6c 3.66 .
3 Fe 6c 9 Fe 6c 2.62 .
3 Fe 6c 10 Fe 6c 2.62 .
3 Fe 6c 11 Fe 6c 2.62 .
3 Fe 6c 12 Fe 6c 4.19 .
3 Fe 6c 13 Fe 2b 3.74 .
3 Fe 6c 14 Fe 2b 2.62 .
3 Fe 6c 15 C 6c 3.68 .
3 Fe 6c 16 C 6c 3.64 .
3 Fe 6c 17 C 6c 3.64 .
3 Fe 6c 18 C 6c 2.00 .
3 Fe 6c 19 C 6c 2.00 .
3 Fe 6c 20 C 6c 1.93 .
4 Fe 6c 5 Fe 6c 2.51 .
4 Fe 6c 6 Fe 6c 2.67 .
4 Fe 6c 7 Fe 6c 3.66 .
4 Fe 6c 8 Fe 6c 2.51 .
4 Fe 6c 9 Fe 6c 2.62 .
4 Fe 6c 10 Fe 6c 2.62 .
4 Fe 6c 11 Fe 6c 4.19 .
4 Fe 6c 12 Fe 6c 2.62 .
4 Fe 6c 13 Fe 2b 2.62 .
4 Fe 6c 14 Fe 2b 3.74 .
4 Fe 6c 15 C 6c 3.64 .
4 Fe 6c 16 C 6c 3.68 .
4 Fe 6c 17 C 6c 2.00 .
4 Fe 6c 18 C 6c 3.64 .
4 Fe 6c 19 C 6c 1.93 .
4 Fe 6c 20 C 6c 2.00 .
5 Fe 6c 6 Fe 6c 3.66 .
5 Fe 6c 7 Fe 6c 2.67 .
5 Fe 6c 8 Fe 6c 2.51 .
5 Fe 6c 9 Fe 6c 3.62 .
5 Fe 6c 10 Fe 6c 4.19 .
5 Fe 6c 11 Fe 6c 2.62 .
5 Fe 6c 12 Fe 6c 2.62 .
5 Fe 6c 13 Fe 2b 2.62 .
5 Fe 6c 14 Fe 2b 3.74 .
5 Fe 6c 15 C 6c 3.64 .
5 Fe 6c 16 C 6c 2.00 .
5 Fe 6c 17 C 6c 3.68 .
5 Fe 6c 18 C 6c 1.93 .
5 Fe 6c 19 C 6c 3.64 .
5 Fe 6c 20 C 6c 2.00 .
6 Fe 6c 7 Fe 6c 2.51 .
6 Fe 6c 8 Fe 6c 2.67 .
6 Fe 6c 9 Fe 6c 4.19 .
6 Fe 6c 10 Fe 6c 3.62 .
6 Fe 6c 11 Fe 6c 2.62 .
6 Fe 6c 12 Fe 6c 2.62 .
6 Fe 6c 13 Fe 2b 3.74 .
6 Fe 6c 14 Fe 2b 2.62 .
6 Fe 6c 15 C 6c 2.00 .
6 Fe 6c 16 C 6c 3.64 .
6 Fe 6c 17 C 6c 1.93 .
6 Fe 6c 18 C 6c 3.68 .
6 Fe 6c 19 C 6c 2.00 .
6 Fe 6c 20 C 6c 3.64 .
7 Fe 6c 8 Fe 6c 2.67 .
7 Fe 6c 9 Fe 6c 2.62 .
7 Fe 6c 10 Fe 6c 2.62 .
7 Fe 6c 11 Fe 6c 3.62 .
7 Fe 6c 12 Fe 6c 2.62 .
7 Fe 6c 13 Fe 2b 3.74 .
7 Fe 6c 14 Fe 2b 2.62 .
7 Fe 6c 15 C 6c 2.00 .
7 Fe 6c 16 C 6c 1.93 .
7 Fe 6c 17 C 6c 3.64 .
7 Fe 6c 18 C 6c 2.00 .
7 Fe 6c 19 C 6c 3.68 .
7 Fe 6c 20 C 6c 3.64 .
8 Fe 6c 9 Fe 6c 2.62 .
8 Fe 6c 10 Fe 6c 2.62 .
8 Fe 6c 11 Fe 6c 2.62 .
8 Fe 6c 12 Fe 6c 3.62 .
8 Fe 6c 13 Fe 2b 2.62 .
8 Fe 6c 14 Fe 2b 3.74 .
8 Fe 6c 15 C 6c 1.93 .
8 Fe 6c 16 C 6c 2.00 .
8 Fe 6c 17 C 6c 2.00 .
8 Fe 6c 18 C 6c 3.64 .
8 Fe 6c 19 C 6c 3.64 .
8 Fe 6c 20 C 6c 3.68 .
9 Fe 6c 10 Fe 6c 2.49 .
9 Fe 6c 11 Fe 6c 4.12 .
9 Fe 6c 12 Fe 6c 2.48 .
9 Fe 6c 13 Fe 2b 2.51 .
9 Fe 6c 14 Fe 2b 2.63 .
9 Fe 6c 15 C 6c 2.44 .
9 Fe 6c 16 C 6c 2.04 .
9 Fe 6c 17 C 6c 3.41 .
9 Fe 6c 18 C 6c 3.92 .
9 Fe 6c 19 C 6c 2.44 .
9 Fe 6c 20 C 6c 2.04 .
10 Fe 6c 11 Fe 6c 2.48 .
10 Fe 6c 12 Fe 6c 4.12 .
10 Fe 6c 13 Fe 2b 2.63 .
10 Fe 6c 14 Fe 2b 2.51 .
10 Fe 6c 15 C 6c 2.04 .
10 Fe 6c 16 C 6c 2.44 .
10 Fe 6c 17 C 6c 3.92 .
10 Fe 6c 18 C 6c 3.41 .
10 Fe 6c 19 C 6c 2.04 .
10 Fe 6c 20 C 6c 2.44 .
11 Fe 6c 12 Fe 6c 4.12 .
11 Fe 6c 13 Fe 2b 2.63 .
11 Fe 6c 14 Fe 2b 2.51 .
11 Fe 6c 15 C 6c 2.04 .
11 Fe 6c 16 C 6c 3.92 .
11 Fe 6c 17 C 6c 2.44 .
11 Fe 6c 18 C 6c 2.04 .
11 Fe 6c 19 C 6c 3.41 .
11 Fe 6c 20 C 6c 2.44 .
12 Fe 6c 13 Fe 2b 2.51 .
12 Fe 6c 14 Fe 2b 2.63 .
12 Fe 6c 15 C 6c 3.92 .
12 Fe 6c 16 C 6c 2.04 .
12 Fe 6c 17 C 6c 2.04 .
12 Fe 6c 18 C 6c 2.44 .
12 Fe 6c 19 C 6c 2.44 .
12 Fe 6c 20 C 6c 3.41 .
13 Fe 2b 14 Fe 2b 4.54 .
13 Fe 2b 15 C 6c 1.98 .
13 Fe 2b 16 C 6c 3.66 .
13 Fe 2b 17 C 6c 3.66 .
13 Fe 2b 18 C 6c 1.98 .
13 Fe 2b 19 C 6c 1.98 .
13 Fe 2b 20 C 6c 3.66 .
14 Fe 2b 15 C 6c 3.66 .
14 Fe 2b 16 C 6c 1.98 .
14 Fe 2b 17 C 6c 1.98 .
14 Fe 2b 18 C 6c 3.66 .
14 Fe 2b 19 C 6c 3.66 .
14 Fe 2b 20 C 6c 1.98 .
15 C 6c 16 C 6c 3.15 .
15 C 6c 17 C 6c 3.15 .
15 C 6c 18 C 6c 3.01 .
15 C 6c 19 C 6c 3.01 .
15 C 6c 20 C 6c 4.35 .
16 C 6c 17 C 6c 3.01 .
16 C 6c 18 C 6c 3.15 .
16 C 6c 19 C 6c 4.35 .
16 C 6c 20 C 6c 3.01 .
17 C 6c 18 C 6c 4.35 .
17 C 6c 19 C 6c 3.15 .
17 C 6c 20 C 6c 3.01 .
18 C 6c 19 C 6c 3.01 .
18 C 6c 20 C 6c 3.15 .
19 C 6c 20 C 6c 3.15 .
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) = (10, 10, 14) 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-18257
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