Material:

Fe11MoC4

ID:

MMD-2442

Explore database:

Compounds with the same formula: Fe11MoC4 (2 entries found)
Compounds with the same elements: Fe-Mo-C (4 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

25

Hermann-Mauguin

Pmm2

Hall

P 2 -2

Point group

mm2

Structure data:

Normalized formula

Fe11MoC4

The number of formula units per unit cell

1

The total number of atoms per unit cell

16

The number of inequivalent sites per unit cell

9

Structure search

MP

Lattice parameters:

a (Å)

5.5860

b (Å)

10.1437

c (Å)

2.9225

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

165.594

Density (g/cm3)

7.604

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

148.0 meV/atom

Formation energy above hull

Phase diagram:

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

Related structures:

Compounds with the same formula: Fe11MoC4

2 entries found

Compounds with the same elements: Fe-Mo-C

4 entries found

Binary compounds in Fe-Mo system

7 entries found

Binary compounds in Fe-C system

19 entries found

Binary compounds in Mo-C system

No entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

19.54 μB/cell

Averaged magnetic moment

1.22 μB/atom

Magnetic polarization, Js = μ0Ms

1.38 T (= 1098.2 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic easy axis

Magnetic hardness parameter, κ

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

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 Fe 4i 0.258522 0.314217 0.746232 1.82 . .
2 Fe 4i 0.741478 0.685783 0.746232 1.82 . .
3 Fe 4i 0.741478 0.314217 0.746232 1.82 . .
4 Fe 4i 0.258522 0.685783 0.746232 1.82 . .
5 Fe 2g 0.000000 0.184833 0.252585 1.74 . .
6 Fe 2g 0.000000 0.815167 0.252585 1.74 . .
7 Fe 2e 0.244628 0.000000 0.765215 1.75 . .
8 Fe 2e 0.755372 0.000000 0.765215 1.75 . .
9 Fe 2h 0.500000 0.176352 0.250116 1.55 . .
10 Fe 2h 0.500000 0.823648 0.250116 1.55 . .
11 Fe 1d 0.500000 0.500000 0.238246 0.83 . .
12 Mo 1b 0.000000 0.500000 0.238772 0.16 . .
13 C 2f 0.274369 0.500000 0.736387 -0.10 . .
14 C 2f 0.725631 0.500000 0.736387 -0.10 . .
15 C 1a 0.000000 0.000000 0.265345 -0.15 . .
16 C 1c 0.500000 0.000000 0.266247 -0.14 . .
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 4i 2 Fe 4i 4.64 .
1 Fe 4i 3 Fe 4i 2.70 .
1 Fe 4i 4 Fe 4i 3.77 .
1 Fe 4i 5 Fe 2g 2.43 .
1 Fe 4i 6 Fe 2g 5.46 .
1 Fe 4i 7 Fe 2e 3.19 .
1 Fe 4i 8 Fe 2e 4.23 .
1 Fe 4i 9 Fe 2h 2.42 .
1 Fe 4i 10 Fe 2h 5.36 .
1 Fe 4i 11 Fe 1d 2.73 .
1 Fe 4i 12 Mo 1b 2.78 .
1 Fe 4i 13 C 2f 1.89 .
1 Fe 4i 14 C 2f 3.22 .
1 Fe 4i 15 C 1a 3.77 .
1 Fe 4i 16 C 1c 3.73 .
2 Fe 4i 3 Fe 4i 3.77 .
2 Fe 4i 4 Fe 4i 2.70 .
2 Fe 4i 5 Fe 2g 5.46 .
2 Fe 4i 6 Fe 2g 2.43 .
2 Fe 4i 7 Fe 2e 4.23 .
2 Fe 4i 8 Fe 2e 3.19 .
2 Fe 4i 9 Fe 2h 5.36 .
2 Fe 4i 10 Fe 2h 2.42 .
2 Fe 4i 11 Fe 1d 2.73 .
2 Fe 4i 12 Mo 1b 2.78 .
2 Fe 4i 13 C 2f 3.22 .
2 Fe 4i 14 C 2f 1.89 .
2 Fe 4i 15 C 1a 3.77 .
2 Fe 4i 16 C 1c 3.73 .
3 Fe 4i 4 Fe 4i 4.64 .
3 Fe 4i 5 Fe 2g 2.43 .
3 Fe 4i 6 Fe 2g 5.46 .
3 Fe 4i 7 Fe 2e 4.23 .
3 Fe 4i 8 Fe 2e 3.19 .
3 Fe 4i 9 Fe 2h 2.42 .
3 Fe 4i 10 Fe 2h 5.36 .
3 Fe 4i 11 Fe 1d 2.73 .
3 Fe 4i 12 Mo 1b 2.78 .
3 Fe 4i 13 C 2f 3.22 .
3 Fe 4i 14 C 2f 1.89 .
3 Fe 4i 15 C 1a 3.77 .
3 Fe 4i 16 C 1c 3.73 .
4 Fe 4i 5 Fe 2g 5.46 .
4 Fe 4i 6 Fe 2g 2.43 .
4 Fe 4i 7 Fe 2e 3.19 .
4 Fe 4i 8 Fe 2e 4.23 .
4 Fe 4i 9 Fe 2h 5.36 .
4 Fe 4i 10 Fe 2h 2.42 .
4 Fe 4i 11 Fe 1d 2.73 .
4 Fe 4i 12 Mo 1b 2.78 .
4 Fe 4i 13 C 2f 1.89 .
4 Fe 4i 14 C 2f 3.22 .
4 Fe 4i 15 C 1a 3.77 .
4 Fe 4i 16 C 1c 3.73 .
5 Fe 2g 6 Fe 2g 3.75 .
5 Fe 2g 7 Fe 2e 2.72 .
5 Fe 2g 8 Fe 2e 2.72 .
5 Fe 2g 9 Fe 2h 2.79 .
5 Fe 2g 10 Fe 2h 4.61 .
5 Fe 2g 11 Fe 1d 4.25 .
5 Fe 2g 12 Mo 1b 3.20 .
5 Fe 2g 13 C 2f 3.82 .
5 Fe 2g 14 C 2f 3.82 .
5 Fe 2g 15 C 1a 1.88 .
5 Fe 2g 16 C 1c 3.36 .
6 Fe 2g 7 Fe 2e 2.72 .
6 Fe 2g 8 Fe 2e 2.72 .
6 Fe 2g 9 Fe 2h 4.61 .
6 Fe 2g 10 Fe 2h 2.79 .
6 Fe 2g 11 Fe 1d 4.25 .
6 Fe 2g 12 Mo 1b 3.20 .
6 Fe 2g 13 C 2f 3.82 .
6 Fe 2g 14 C 2f 3.82 .
6 Fe 2g 15 C 1a 1.88 .
6 Fe 2g 16 C 1c 3.36 .
7 Fe 2e 8 Fe 2e 2.73 .
7 Fe 2e 9 Fe 2h 2.69 .
7 Fe 2e 10 Fe 2h 2.69 .
7 Fe 2e 11 Fe 1d 5.45 .
7 Fe 2e 12 Mo 1b 5.43 .
7 Fe 2e 13 C 2f 5.08 .
7 Fe 2e 14 C 2f 5.74 .
7 Fe 2e 15 C 1a 2.00 .
7 Fe 2e 16 C 1c 2.04 .
8 Fe 2e 9 Fe 2h 2.69 .
8 Fe 2e 10 Fe 2h 2.69 .
8 Fe 2e 11 Fe 1d 5.45 .
8 Fe 2e 12 Mo 1b 5.43 .
8 Fe 2e 13 C 2f 5.74 .
8 Fe 2e 14 C 2f 5.08 .
8 Fe 2e 15 C 1a 2.00 .
8 Fe 2e 16 C 1c 2.04 .
9 Fe 2h 10 Fe 2h 3.58 .
9 Fe 2h 11 Fe 1d 3.28 .
9 Fe 2h 12 Mo 1b 4.31 .
9 Fe 2h 13 C 2f 3.79 .
9 Fe 2h 14 C 2f 3.79 .
9 Fe 2h 15 C 1a 3.32 .
9 Fe 2h 16 C 1c 1.79 .
10 Fe 2h 11 Fe 1d 3.28 .
10 Fe 2h 12 Mo 1b 4.31 .
10 Fe 2h 13 C 2f 3.79 .
10 Fe 2h 14 C 2f 3.79 .
10 Fe 2h 15 C 1a 3.32 .
10 Fe 2h 16 C 1c 1.79 .
11 Fe 1d 12 Mo 1b 2.79 .
11 Fe 1d 13 C 2f 1.93 .
11 Fe 1d 14 C 2f 1.93 .
11 Fe 1d 15 C 1a 5.79 .
11 Fe 1d 16 C 1c 5.07 .
12 Mo 1b 13 C 2f 2.11 .
12 Mo 1b 14 C 2f 2.11 .
12 Mo 1b 15 C 1a 5.07 .
12 Mo 1b 16 C 1c 5.79 .
13 C 2f 14 C 2f 2.52 .
13 C 2f 15 C 1a 5.47 .
13 C 2f 16 C 1c 5.40 .
14 C 2f 15 C 1a 5.47 .
14 C 2f 16 C 1c 5.40 .
15 C 1a 16 C 1c 2.79 .
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) = (None, None, None) 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-995434
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