Material:

VFe11C4

ID:

MMD-2441

Explore database:

Compounds with the same formula: VFe11C4 (1 entry found)
Compounds with the same elements: V-Fe-C (2 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

monoclinic

Space group number

6

Hermann-Mauguin

Pm

Hall

P -2y

Point group

m

Structure data:

Normalized formula

VFe11C4

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

14

Structure search

MP

Lattice parameters:

a (Å)

4.7608

b (Å)

4.4695

c (Å)

7.3258

α (deg.)

90.000

β (deg.)

90.314

γ (deg.)

90.000

Volume (Å3)

155.877

Density (g/cm3)

7.598

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

213.1 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: VFe11C4

1 entry found

Compounds with the same elements: V-Fe-C

2 entries found

Binary compounds in V-Fe system

7 entries found

Binary compounds in V-C system

No entries found

Binary compounds in Fe-C system

19 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

18.69 μB/cell

Averaged magnetic moment

1.17 μB/atom

Magnetic polarization, Js = μ0Ms

1.40 T (= 1114.1 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 V 1b 0.568010 0.500000 0.828475 -0.14 . .
2 Fe 1a 0.056812 0.000000 0.485003 2.23 . .
3 Fe 1b 0.075199 0.500000 0.952617 1.22 . .
4 Fe 1a 0.077763 0.000000 0.164631 1.50 . .
5 Fe 1b 0.194169 0.500000 0.621317 1.15 . .
6 Fe 1a 0.198504 0.000000 0.830468 1.19 . .
7 Fe 1b 0.220367 0.500000 0.296843 2.31 . .
8 Fe 1a 0.558206 0.000000 0.297901 2.26 . .
9 Fe 1a 0.576382 0.000000 0.618126 1.66 . .
10 Fe 1a 0.693948 0.000000 0.957925 0.88 . .
11 Fe 1b 0.695391 0.500000 0.165506 1.60 . .
12 Fe 1b 0.719732 0.500000 0.485223 2.35 . .
13 C 2c 0.383881 0.241185 0.059195 -0.11 . .
14 C 2c 0.383881 0.758815 0.059195 -0.11 . .
15 C 2c 0.898362 0.236219 0.724306 -0.08 . .
16 C 2c 0.898362 0.763781 0.724306 -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 V 1b 2 Fe 1a 4.10 .
1 V 1b 3 Fe 1b 2.52 .
1 V 1b 4 Fe 1a 4.07 .
1 V 1b 5 Fe 1b 2.33 .
1 V 1b 6 Fe 1a 2.84 .
1 V 1b 7 Fe 1b 3.82 .
1 V 1b 8 Fe 1a 4.10 .
1 V 1b 9 Fe 1a 2.71 .
1 V 1b 10 Fe 1a 2.50 .
1 V 1b 11 Fe 1b 2.54 .
1 V 1b 12 Fe 1b 2.62 .
1 V 1b 13 C 2c 2.23 .
1 V 1b 14 C 2c 2.23 .
1 V 1b 15 C 2c 2.11 .
1 V 1b 16 C 2c 2.11 .
2 Fe 1a 3 Fe 1b 4.09 .
2 Fe 1a 4 Fe 1a 2.35 .
2 Fe 1a 5 Fe 1b 2.53 .
2 Fe 1a 6 Fe 1a 2.62 .
2 Fe 1a 7 Fe 1b 2.74 .
2 Fe 1a 8 Fe 1a 2.73 .
2 Fe 1a 9 Fe 1a 2.49 .
2 Fe 1a 10 Fe 1a 3.88 .
2 Fe 1a 11 Fe 1b 3.66 .
2 Fe 1a 12 Fe 1b 2.75 .
2 Fe 1a 13 C 2c 3.66 .
2 Fe 1a 14 C 2c 3.66 .
2 Fe 1a 15 C 2c 2.18 .
2 Fe 1a 16 C 2c 2.18 .
3 Fe 1b 4 Fe 1a 2.72 .
3 Fe 1b 5 Fe 1b 2.50 .
3 Fe 1b 6 Fe 1a 2.48 .
3 Fe 1b 7 Fe 1b 2.61 .
3 Fe 1b 8 Fe 1a 4.08 .
3 Fe 1b 9 Fe 1a 4.07 .
3 Fe 1b 10 Fe 1a 2.88 .
3 Fe 1b 11 Fe 1b 2.39 .
3 Fe 1b 12 Fe 1b 3.81 .
3 Fe 1b 13 C 2c 2.02 .
3 Fe 1b 14 C 2c 2.02 .
3 Fe 1b 15 C 2c 2.21 .
3 Fe 1b 16 C 2c 2.21 .
4 Fe 1a 5 Fe 1b 4.06 .
4 Fe 1a 6 Fe 1a 2.52 .
4 Fe 1a 7 Fe 1b 2.53 .
4 Fe 1a 8 Fe 1a 2.48 .
4 Fe 1a 9 Fe 1a 4.07 .
4 Fe 1a 10 Fe 1a 2.37 .
4 Fe 1a 11 Fe 1b 2.88 .
4 Fe 1a 12 Fe 1b 3.67 .
4 Fe 1a 13 C 2c 1.97 .
4 Fe 1a 14 C 2c 1.97 .
4 Fe 1a 15 C 2c 3.50 .
4 Fe 1a 16 C 2c 3.50 .
5 Fe 1b 6 Fe 1a 2.71 .
5 Fe 1b 7 Fe 1b 2.38 .
5 Fe 1b 8 Fe 1a 3.70 .
5 Fe 1b 9 Fe 1a 2.88 .
5 Fe 1b 10 Fe 1a 4.08 .
5 Fe 1b 11 Fe 1b 4.09 .
5 Fe 1b 12 Fe 1b 2.46 .
5 Fe 1b 13 C 2c 3.52 .
5 Fe 1b 14 C 2c 3.52 .
5 Fe 1b 15 C 2c 1.99 .
5 Fe 1b 16 C 2c 1.99 .
6 Fe 1a 7 Fe 1b 4.08 .
6 Fe 1a 8 Fe 1a 3.82 .
6 Fe 1a 9 Fe 1a 2.38 .
6 Fe 1a 10 Fe 1a 2.53 .
6 Fe 1a 11 Fe 1b 4.07 .
6 Fe 1a 12 Fe 1b 4.06 .
6 Fe 1a 13 C 2c 2.18 .
6 Fe 1a 14 C 2c 2.18 .
6 Fe 1a 15 C 2c 1.94 .
6 Fe 1a 16 C 2c 1.94 .
7 Fe 1b 8 Fe 1a 2.75 .
7 Fe 1b 9 Fe 1a 3.66 .
7 Fe 1b 10 Fe 1a 4.04 .
7 Fe 1b 11 Fe 1b 2.46 .
7 Fe 1b 12 Fe 1b 2.74 .
7 Fe 1b 13 C 2c 2.23 .
7 Fe 1b 14 C 2c 2.23 .
7 Fe 1b 15 C 2c 3.69 .
7 Fe 1b 16 C 2c 3.69 .
8 Fe 1a 9 Fe 1a 2.35 .
8 Fe 1a 10 Fe 1a 2.58 .
8 Fe 1a 11 Fe 1b 2.52 .
8 Fe 1a 12 Fe 1b 2.73 .
8 Fe 1a 13 C 2c 2.21 .
8 Fe 1a 14 C 2c 2.21 .
8 Fe 1a 15 C 2c 3.67 .
8 Fe 1a 16 C 2c 3.67 .
9 Fe 1a 10 Fe 1a 2.55 .
9 Fe 1a 11 Fe 1b 4.04 .
9 Fe 1a 12 Fe 1b 2.53 .
9 Fe 1a 13 C 2c 3.53 .
9 Fe 1a 14 C 2c 3.53 .
9 Fe 1a 15 C 2c 2.01 .
9 Fe 1a 16 C 2c 2.01 .
10 Fe 1a 11 Fe 1b 2.70 .
10 Fe 1a 12 Fe 1b 4.12 .
10 Fe 1a 13 C 2c 1.98 .
10 Fe 1a 14 C 2c 1.98 .
10 Fe 1a 15 C 2c 2.24 .
10 Fe 1a 16 C 2c 2.24 .
11 Fe 1b 12 Fe 1b 2.34 .
11 Fe 1b 13 C 2c 2.03 .
11 Fe 1b 14 C 2c 2.03 .
11 Fe 1b 15 C 2c 3.58 .
11 Fe 1b 16 C 2c 3.58 .
12 Fe 1b 13 C 2c 3.69 .
12 Fe 1b 14 C 2c 3.69 .
12 Fe 1b 15 C 2c 2.27 .
12 Fe 1b 16 C 2c 2.27 .
13 C 2c 14 C 2c 2.16 .
13 C 2c 15 C 2c 3.36 .
13 C 2c 16 C 2c 3.98 .
14 C 2c 15 C 2c 3.98 .
14 C 2c 16 C 2c 3.36 .
15 C 2c 16 C 2c 2.11 .
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-995285
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