Material:

V(FeS2)2

ID:

MMD-2206

Explore database:

Compounds with the same formula: V(FeS2)2 (1 entry found)
Compounds with the same elements: V-Fe-S (3 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

8

Hermann-Mauguin

Cm

Hall

C -2y

Point group

m

Structure data:

Normalized formula

V(FeS2)2

The number of formula units per unit cell

2

The total number of atoms per unit cell

14

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

11.8204

b (Å)

3.2065

c (Å)

5.7271

α (deg.)

90.000

β (deg.)

115.283

γ (deg.)

90.000

Volume (Å3)

196.274

Density (g/cm3)

4.922

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-630.3 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: V(FeS2)2

1 entry found

Compounds with the same elements: V-Fe-S

3 entries found

Binary compounds in V-Fe system

7 entries found

Binary compounds in V-S system

No entries found

Binary compounds in Fe-S system

45 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

2.64 μB/cell

Averaged magnetic moment

0.19 μB/atom

Magnetic polarization, Js = μ0Ms

0.16 T (= 127.3 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 2a 0.260461 0.000000 0.315142 -0.08 . .
2 V 2a 0.760461 0.500000 0.315142 -0.08 . .
3 Fe 2a 0.002941 0.000000 0.001564 1.23 . .
4 Fe 2a 0.235032 0.500000 0.681336 0.14 . .
5 Fe 2a 0.502941 0.500000 0.001564 1.23 . .
6 Fe 2a 0.735032 0.000000 0.681336 0.14 . .
7 S 2a 0.139686 0.500000 0.974614 0.00 . .
8 S 2a 0.361378 0.000000 0.011313 0.00 . .
9 S 2a 0.106808 0.000000 0.447191 0.00 . .
10 S 2a 0.393695 0.500000 0.568840 0.00 . .
11 S 2a 0.639686 0.000000 0.974614 0.00 . .
12 S 2a 0.861378 0.500000 0.011313 0.00 . .
13 S 2a 0.606808 0.500000 0.447191 0.00 . .
14 S 2a 0.893695 0.000000 0.568840 0.00 . .
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 2a 2 V 2a 6.12 .
1 V 2a 3 Fe 2a 2.80 .
1 V 2a 4 Fe 2a 2.76 .
1 V 2a 5 Fe 2a 4.08 .
1 V 2a 6 Fe 2a 5.08 .
1 V 2a 7 S 2a 2.46 .
1 V 2a 8 S 2a 2.49 .
1 V 2a 9 S 2a 2.25 .
1 V 2a 10 S 2a 2.28 .
1 V 2a 11 S 2a 4.46 .
1 V 2a 12 S 2a 4.57 .
1 V 2a 13 S 2a 4.15 .
1 V 2a 14 S 2a 4.61 .
2 V 2a 3 Fe 2a 4.08 .
2 V 2a 4 Fe 2a 5.08 .
2 V 2a 5 Fe 2a 2.80 .
2 V 2a 6 Fe 2a 2.76 .
2 V 2a 7 S 2a 4.46 .
2 V 2a 8 S 2a 4.57 .
2 V 2a 9 S 2a 4.15 .
2 V 2a 10 S 2a 4.61 .
2 V 2a 11 S 2a 2.46 .
2 V 2a 12 S 2a 2.49 .
2 V 2a 13 S 2a 2.25 .
2 V 2a 14 S 2a 2.28 .
3 Fe 2a 4 Fe 2a 4.02 .
3 Fe 2a 5 Fe 2a 6.12 .
3 Fe 2a 6 Fe 2a 2.90 .
3 Fe 2a 7 S 2a 2.33 .
3 Fe 2a 8 S 2a 4.21 .
3 Fe 2a 9 S 2a 2.31 .
3 Fe 2a 10 S 2a 4.65 .
3 Fe 2a 11 S 2a 4.23 .
3 Fe 2a 12 S 2a 2.34 .
3 Fe 2a 13 S 2a 4.68 .
3 Fe 2a 14 S 2a 2.25 .
4 Fe 2a 5 Fe 2a 2.90 .
4 Fe 2a 6 Fe 2a 6.12 .
4 Fe 2a 7 S 2a 2.39 .
4 Fe 2a 8 S 2a 2.44 .
4 Fe 2a 9 S 2a 2.22 .
4 Fe 2a 10 S 2a 2.23 .
4 Fe 2a 11 S 2a 4.63 .
4 Fe 2a 12 S 2a 4.44 .
4 Fe 2a 13 S 2a 4.70 .
4 Fe 2a 14 S 2a 4.13 .
5 Fe 2a 6 Fe 2a 4.02 .
5 Fe 2a 7 S 2a 4.23 .
5 Fe 2a 8 S 2a 2.34 .
5 Fe 2a 9 S 2a 4.68 .
5 Fe 2a 10 S 2a 2.25 .
5 Fe 2a 11 S 2a 2.33 .
5 Fe 2a 12 S 2a 4.21 .
5 Fe 2a 13 S 2a 2.31 .
5 Fe 2a 14 S 2a 4.65 .
6 Fe 2a 7 S 2a 4.63 .
6 Fe 2a 8 S 2a 4.44 .
6 Fe 2a 9 S 2a 4.70 .
6 Fe 2a 10 S 2a 4.13 .
6 Fe 2a 11 S 2a 2.39 .
6 Fe 2a 12 S 2a 2.44 .
6 Fe 2a 13 S 2a 2.22 .
6 Fe 2a 14 S 2a 2.23 .
7 S 2a 8 S 2a 3.00 .
7 S 2a 9 S 2a 3.29 .
7 S 2a 10 S 2a 3.45 .
7 S 2a 11 S 2a 6.12 .
7 S 2a 12 S 2a 3.38 .
7 S 2a 13 S 2a 5.00 .
7 S 2a 14 S 2a 3.26 .
8 S 2a 9 S 2a 3.34 .
8 S 2a 10 S 2a 3.16 .
8 S 2a 11 S 2a 3.38 .
8 S 2a 12 S 2a 6.12 .
8 S 2a 13 S 2a 3.32 .
8 S 2a 14 S 2a 5.00 .
9 S 2a 10 S 2a 3.54 .
9 S 2a 11 S 2a 5.00 .
9 S 2a 12 S 2a 3.32 .
9 S 2a 13 S 2a 6.12 .
9 S 2a 14 S 2a 2.89 .
10 S 2a 11 S 2a 3.26 .
10 S 2a 12 S 2a 5.00 .
10 S 2a 13 S 2a 2.89 .
10 S 2a 14 S 2a 6.12 .
11 S 2a 12 S 2a 3.00 .
11 S 2a 13 S 2a 3.29 .
11 S 2a 14 S 2a 3.45 .
12 S 2a 13 S 2a 3.34 .
12 S 2a 14 S 2a 3.16 .
13 S 2a 14 S 2a 3.54 .
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:


Diagram is not available for this entry.

Individual exchange parameters:


Diagram is not available for this entry.

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-1216724
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