Material:

V(FeSe2)2

ID:

MMD-2208

Explore database:

Compounds with the same formula: V(FeSe2)2 (3 entries found)
Compounds with the same elements: V-Fe-Se (6 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(FeSe2)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)

12.9277

b (Å)

3.3939

c (Å)

6.1341

α (deg.)

90.000

β (deg.)

116.607

γ (deg.)

90.000

Volume (Å3)

240.632

Density (g/cm3)

6.604

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-403.5 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(FeSe2)2

3 entries found

Compounds with the same elements: V-Fe-Se

6 entries found

Binary compounds in V-Fe system

7 entries found

Binary compounds in V-Se system

No entries found

Binary compounds in Fe-Se system

15 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

8.26 μB/cell

Averaged magnetic moment

0.59 μB/atom

Magnetic polarization, Js = μ0Ms

0.40 T (= 318.3 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 0.245980 0.000000 0.183032 0.05 . .
2 V 2a 0.745980 0.500000 0.183032 0.05 . .
3 Fe 2a 0.256664 0.500000 0.820921 2.08 . .
4 Fe 2a 0.756664 0.000000 0.820921 2.08 . .
5 Fe 2a 0.498977 0.000000 0.496724 1.93 . .
6 Fe 2a 0.998977 0.500000 0.496724 1.93 . .
7 Se 2a 0.105504 0.500000 0.941033 -0.00 . .
8 Se 2a 0.605504 0.000000 0.941033 -0.00 . .
9 Se 2a 0.137302 0.000000 0.479071 -0.01 . .
10 Se 2a 0.637302 0.500000 0.479071 -0.01 . .
11 Se 2a 0.360105 0.500000 0.524630 -0.00 . .
12 Se 2a 0.860105 0.000000 0.524630 -0.00 . .
13 Se 2a 0.395468 0.000000 0.054590 -0.02 . .
14 Se 2a 0.895468 0.500000 0.054590 -0.02 . .
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 6.68 .
1 V 2a 3 Fe 2a 2.85 .
1 V 2a 4 Fe 2a 5.69 .
1 V 2a 5 Fe 2a 2.96 .
1 V 2a 6 Fe 2a 4.33 .
1 V 2a 7 Se 2a 2.44 .
1 V 2a 8 Se 2a 4.89 .
1 V 2a 9 Se 2a 2.75 .
1 V 2a 10 Se 2a 4.85 .
1 V 2a 11 Se 2a 2.58 .
1 V 2a 12 Se 2a 4.81 .
1 V 2a 13 Se 2a 2.39 .
1 V 2a 14 Se 2a 4.56 .
2 V 2a 3 Fe 2a 5.69 .
2 V 2a 4 Fe 2a 2.85 .
2 V 2a 5 Fe 2a 4.33 .
2 V 2a 6 Fe 2a 2.96 .
2 V 2a 7 Se 2a 4.89 .
2 V 2a 8 Se 2a 2.44 .
2 V 2a 9 Se 2a 4.85 .
2 V 2a 10 Se 2a 2.75 .
2 V 2a 11 Se 2a 4.81 .
2 V 2a 12 Se 2a 2.58 .
2 V 2a 13 Se 2a 4.56 .
2 V 2a 14 Se 2a 2.39 .
3 Fe 2a 4 Fe 2a 6.68 .
3 Fe 2a 5 Fe 2a 4.27 .
3 Fe 2a 6 Fe 2a 3.02 .
3 Fe 2a 7 Se 2a 2.38 .
3 Fe 2a 8 Se 2a 4.56 .
3 Fe 2a 9 Se 2a 2.60 .
3 Fe 2a 10 Se 2a 4.77 .
3 Fe 2a 11 Se 2a 2.70 .
3 Fe 2a 12 Se 2a 4.91 .
3 Fe 2a 13 Se 2a 2.42 .
3 Fe 2a 14 Se 2a 4.92 .
4 Fe 2a 5 Fe 2a 3.02 .
4 Fe 2a 6 Fe 2a 4.27 .
4 Fe 2a 7 Se 2a 4.56 .
4 Fe 2a 8 Se 2a 2.38 .
4 Fe 2a 9 Se 2a 4.77 .
4 Fe 2a 10 Se 2a 2.60 .
4 Fe 2a 11 Se 2a 4.91 .
4 Fe 2a 12 Se 2a 2.70 .
4 Fe 2a 13 Se 2a 4.92 .
4 Fe 2a 14 Se 2a 2.42 .
5 Fe 2a 6 Fe 2a 6.68 .
5 Fe 2a 7 Se 2a 4.98 .
5 Fe 2a 8 Se 2a 2.44 .
5 Fe 2a 9 Se 2a 4.63 .
5 Fe 2a 10 Se 2a 2.50 .
5 Fe 2a 11 Se 2a 2.53 .
5 Fe 2a 12 Se 2a 4.59 .
5 Fe 2a 13 Se 2a 2.43 .
5 Fe 2a 14 Se 2a 5.02 .
6 Fe 2a 7 Se 2a 2.44 .
6 Fe 2a 8 Se 2a 4.98 .
6 Fe 2a 9 Se 2a 2.50 .
6 Fe 2a 10 Se 2a 4.63 .
6 Fe 2a 11 Se 2a 4.59 .
6 Fe 2a 12 Se 2a 2.53 .
6 Fe 2a 13 Se 2a 5.02 .
6 Fe 2a 14 Se 2a 2.43 .
7 Se 2a 8 Se 2a 6.68 .
7 Se 2a 9 Se 2a 3.48 .
7 Se 2a 10 Se 2a 5.41 .
7 Se 2a 11 Se 2a 3.62 .
7 Se 2a 12 Se 2a 3.49 .
7 Se 2a 13 Se 2a 3.88 .
7 Se 2a 14 Se 2a 3.09 .
8 Se 2a 9 Se 2a 5.41 .
8 Se 2a 10 Se 2a 3.48 .
8 Se 2a 11 Se 2a 3.49 .
8 Se 2a 12 Se 2a 3.62 .
8 Se 2a 13 Se 2a 3.09 .
8 Se 2a 14 Se 2a 3.88 .
9 Se 2a 10 Se 2a 6.68 .
9 Se 2a 11 Se 2a 3.25 .
9 Se 2a 12 Se 2a 3.72 .
9 Se 2a 13 Se 2a 3.61 .
9 Se 2a 14 Se 2a 3.48 .
10 Se 2a 11 Se 2a 3.72 .
10 Se 2a 12 Se 2a 3.25 .
10 Se 2a 13 Se 2a 3.48 .
10 Se 2a 14 Se 2a 3.61 .
11 Se 2a 12 Se 2a 6.68 .
11 Se 2a 13 Se 2a 3.51 .
11 Se 2a 14 Se 2a 5.37 .
12 Se 2a 13 Se 2a 5.37 .
12 Se 2a 14 Se 2a 3.51 .
13 Se 2a 14 Se 2a 6.68 .
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-1216826
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