Material:

Fe11MoC4

ID:

MMD-2090

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

triclinic

Space group number

1

Hermann-Mauguin

P1

Hall

P 1

Point group

1

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

16

Structure search

MP

Lattice parameters:

a (Å)

4.5268

b (Å)

5.0506

c (Å)

6.8442

α (deg.)

89.602

β (deg.)

89.967

γ (deg.)

89.379

Volume (Å3)

156.466

Density (g/cm3)

8.047

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

27.3 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

18.55 μB/cell

Averaged magnetic moment

1.16 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 1a 0.165406 0.675709 0.434187 1.79 . .
2 Fe 1a 0.166019 0.961690 0.755489 1.71 . .
3 Fe 1a 0.178197 0.684632 0.073721 1.77 . .
4 Fe 1a 0.329187 0.177307 0.437502 1.86 . .
5 Fe 1a 0.334004 0.460176 0.750529 1.75 . .
6 Fe 1a 0.335145 0.174183 0.081486 1.09 . .
7 Fe 1a 0.663636 0.541821 0.251735 1.65 . .
8 Fe 1a 0.663650 0.818799 0.564535 1.73 . .
9 Fe 1a 0.670152 0.823984 0.924051 1.49 . .
10 Fe 1a 0.830307 0.323638 0.561171 1.71 . .
11 Fe 1a 0.832223 0.033511 0.253863 1.78 . .
12 Mo 1a 0.834838 0.318511 0.937877 -0.21 . .
13 C 1a 0.062278 0.377925 0.254706 -0.10 . .
14 C 1a 0.436469 0.878181 0.260395 -0.12 . .
15 C 1a 0.554466 0.118573 0.728952 -0.08 . .
16 C 1a 0.944024 0.631361 0.729800 -0.08 . .
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 1a 2 Fe 1a 2.64 .
1 Fe 1a 3 Fe 1a 2.47 .
1 Fe 1a 4 Fe 1a 2.62 .
1 Fe 1a 5 Fe 1a 2.53 .
1 Fe 1a 6 Fe 1a 3.57 .
1 Fe 1a 7 Fe 1a 2.66 .
1 Fe 1a 8 Fe 1a 2.54 .
1 Fe 1a 9 Fe 1a 4.10 .
1 Fe 1a 10 Fe 1a 2.50 .
1 Fe 1a 11 Fe 1a 2.64 .
1 Fe 1a 12 Mo 1a 4.15 .
1 Fe 1a 13 C 1a 2.01 .
1 Fe 1a 14 C 1a 1.99 .
1 Fe 1a 15 C 1a 3.51 .
1 Fe 1a 16 C 1a 2.27 .
2 Fe 1a 3 Fe 1a 2.58 .
2 Fe 1a 4 Fe 1a 2.54 .
2 Fe 1a 5 Fe 1a 2.64 .
2 Fe 1a 6 Fe 1a 2.60 .
2 Fe 1a 7 Fe 1a 4.57 .
2 Fe 1a 8 Fe 1a 2.70 .
2 Fe 1a 9 Fe 1a 2.62 .
2 Fe 1a 10 Fe 1a 2.71 .
2 Fe 1a 11 Fe 1a 3.75 .
2 Fe 1a 12 Mo 1a 2.65 .
2 Fe 1a 13 C 1a 4.03 .
2 Fe 1a 14 C 1a 3.63 .
2 Fe 1a 15 C 1a 1.94 .
2 Fe 1a 16 C 1a 1.97 .
3 Fe 1a 4 Fe 1a 3.60 .
3 Fe 1a 5 Fe 1a 2.59 .
3 Fe 1a 6 Fe 1a 2.58 .
3 Fe 1a 7 Fe 1a 2.61 .
3 Fe 1a 8 Fe 1a 4.08 .
3 Fe 1a 9 Fe 1a 2.55 .
3 Fe 1a 10 Fe 1a 4.11 .
3 Fe 1a 11 Fe 1a 2.65 .
3 Fe 1a 12 Mo 1a 2.61 .
3 Fe 1a 13 C 1a 2.05 .
3 Fe 1a 14 C 1a 2.00 .
3 Fe 1a 15 C 1a 3.64 .
3 Fe 1a 16 C 1a 2.60 .
4 Fe 1a 5 Fe 1a 2.58 .
4 Fe 1a 6 Fe 1a 2.44 .
4 Fe 1a 7 Fe 1a 2.71 .
4 Fe 1a 8 Fe 1a 2.50 .
4 Fe 1a 9 Fe 1a 4.06 .
4 Fe 1a 10 Fe 1a 2.52 .
4 Fe 1a 11 Fe 1a 2.69 .
4 Fe 1a 12 Mo 1a 4.14 .
4 Fe 1a 13 C 1a 2.00 .
4 Fe 1a 14 C 1a 2.00 .
4 Fe 1a 15 C 1a 2.26 .
4 Fe 1a 16 C 1a 3.50 .
5 Fe 1a 6 Fe 1a 2.68 .
5 Fe 1a 7 Fe 1a 3.75 .
5 Fe 1a 8 Fe 1a 2.67 .
5 Fe 1a 9 Fe 1a 2.68 .
5 Fe 1a 10 Fe 1a 2.68 .
5 Fe 1a 11 Fe 1a 4.61 .
5 Fe 1a 12 Mo 1a 2.69 .
5 Fe 1a 13 C 1a 3.64 .
5 Fe 1a 14 C 1a 3.98 .
5 Fe 1a 15 C 1a 1.99 .
5 Fe 1a 16 C 1a 1.96 .
6 Fe 1a 7 Fe 1a 2.67 .
6 Fe 1a 8 Fe 1a 4.03 .
6 Fe 1a 9 Fe 1a 2.56 .
6 Fe 1a 10 Fe 1a 4.06 .
6 Fe 1a 11 Fe 1a 2.63 .
6 Fe 1a 12 Mo 1a 2.57 .
6 Fe 1a 13 C 1a 1.99 .
6 Fe 1a 14 C 1a 1.98 .
6 Fe 1a 15 C 1a 2.62 .
6 Fe 1a 16 C 1a 3.75 .
7 Fe 1a 8 Fe 1a 2.57 .
7 Fe 1a 9 Fe 1a 2.65 .
7 Fe 1a 10 Fe 1a 2.49 .
7 Fe 1a 11 Fe 1a 2.61 .
7 Fe 1a 12 Mo 1a 2.55 .
7 Fe 1a 13 C 1a 1.98 .
7 Fe 1a 14 C 1a 1.98 .
7 Fe 1a 15 C 1a 3.93 .
7 Fe 1a 16 C 1a 3.54 .
8 Fe 1a 9 Fe 1a 2.46 .
8 Fe 1a 10 Fe 1a 2.60 .
8 Fe 1a 11 Fe 1a 2.50 .
8 Fe 1a 12 Mo 1a 3.66 .
8 Fe 1a 13 C 1a 3.56 .
8 Fe 1a 14 C 1a 2.34 .
8 Fe 1a 15 C 1a 1.95 .
8 Fe 1a 16 C 1a 1.94 .
9 Fe 1a 10 Fe 1a 3.61 .
9 Fe 1a 11 Fe 1a 2.61 .
9 Fe 1a 12 Mo 1a 2.62 .
9 Fe 1a 13 C 1a 3.63 .
9 Fe 1a 14 C 1a 2.55 .
9 Fe 1a 15 C 1a 2.06 .
9 Fe 1a 16 C 1a 2.06 .
10 Fe 1a 11 Fe 1a 2.57 .
10 Fe 1a 12 Mo 1a 2.58 .
10 Fe 1a 13 C 1a 2.36 .
10 Fe 1a 14 C 1a 3.55 .
10 Fe 1a 15 C 1a 1.99 .
10 Fe 1a 16 C 1a 2.01 .
11 Fe 1a 12 Mo 1a 2.59 .
11 Fe 1a 13 C 1a 2.04 .
11 Fe 1a 14 C 1a 1.96 .
11 Fe 1a 15 C 1a 3.51 .
11 Fe 1a 16 C 1a 3.86 .
12 Mo 1a 13 C 1a 2.42 .
12 Mo 1a 14 C 1a 3.62 .
12 Mo 1a 15 C 1a 2.17 .
12 Mo 1a 16 C 1a 2.18 .
13 C 1a 14 C 1a 3.02 .
13 C 1a 15 C 1a 4.14 .
13 C 1a 16 C 1a 3.54 .
14 C 1a 15 C 1a 3.48 .
14 C 1a 16 C 1a 4.10 .
15 C 1a 16 C 1a 3.01 .
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-1096767
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