Material:

V(FeSe2)2

ID:

MMD-2076

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

12

Hermann-Mauguin

C2/m

Hall

-C 2y

Point group

2/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

4

Structure search

MP

Lattice parameters:

a (Å)

12.9208

b (Å)

3.4761

c (Å)

6.3202

α (deg.)

90.000

β (deg.)

118.689

γ (deg.)

90.000

Volume (Å3)

249.019

Density (g/cm3)

6.381

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-377.6 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

12.45 μB/cell

Averaged magnetic moment

0.89 μB/atom

Magnetic polarization, Js = μ0Ms

0.58 T (= 461.5 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 0.000000 0.000000 0.000000 1.36 . .
2 V 2a 0.500000 0.500000 -0.000000 1.36 . .
3 Fe 4i 0.249935 0.500000 0.696121 2.26 . .
4 Fe 4i 0.750065 0.500000 0.303879 2.26 . .
5 Fe 4i 0.749935 0.000000 0.696121 2.26 . .
6 Fe 4i 0.250065 0.000000 0.303879 2.26 . .
7 Se 4i 0.111552 0.000000 0.456365 -0.03 . .
8 Se 4i 0.888448 0.000000 0.543635 -0.03 . .
9 Se 4i 0.611552 0.500000 0.456365 -0.03 . .
10 Se 4i 0.388448 0.500000 0.543635 -0.03 . .
11 Se 4i 0.138920 0.500000 0.980610 -0.01 . .
12 Se 4i 0.861080 0.500000 0.019390 -0.01 . .
13 Se 4i 0.638920 0.000000 0.980610 -0.01 . .
14 Se 4i 0.361080 0.000000 0.019390 -0.01 . .
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 6.69 .
1 V 2a 3 Fe 4i 4.38 .
1 V 2a 4 Fe 4i 4.38 .
1 V 2a 5 Fe 4i 2.86 .
1 V 2a 6 Fe 4i 2.86 .
1 V 2a 7 Se 4i 2.53 .
1 V 2a 8 Se 4i 2.53 .
1 V 2a 9 Se 4i 4.84 .
1 V 2a 10 Se 4i 4.84 .
1 V 2a 11 Se 4i 2.54 .
1 V 2a 12 Se 4i 2.54 .
1 V 2a 13 Se 4i 4.61 .
1 V 2a 14 Se 4i 4.61 .
2 V 2a 3 Fe 4i 2.86 .
2 V 2a 4 Fe 4i 2.86 .
2 V 2a 5 Fe 4i 4.38 .
2 V 2a 6 Fe 4i 4.38 .
2 V 2a 7 Se 4i 4.84 .
2 V 2a 8 Se 4i 4.84 .
2 V 2a 9 Se 4i 2.53 .
2 V 2a 10 Se 4i 2.53 .
2 V 2a 11 Se 4i 4.61 .
2 V 2a 12 Se 4i 4.61 .
2 V 2a 13 Se 4i 2.54 .
2 V 2a 14 Se 4i 2.54 .
3 Fe 4i 4 Fe 4i 5.70 .
3 Fe 4i 5 Fe 4i 6.69 .
3 Fe 4i 6 Fe 4i 3.03 .
3 Fe 4i 7 Se 4i 2.43 .
3 Fe 4i 8 Se 4i 4.63 .
3 Fe 4i 9 Se 4i 4.83 .
3 Fe 4i 10 Se 4i 2.41 .
3 Fe 4i 11 Se 4i 2.79 .
3 Fe 4i 12 Se 4i 4.79 .
3 Fe 4i 13 Se 4i 4.78 .
3 Fe 4i 14 Se 4i 2.54 .
4 Fe 4i 5 Fe 4i 3.03 .
4 Fe 4i 6 Fe 4i 6.69 .
4 Fe 4i 7 Se 4i 4.63 .
4 Fe 4i 8 Se 4i 2.43 .
4 Fe 4i 9 Se 4i 2.41 .
4 Fe 4i 10 Se 4i 4.83 .
4 Fe 4i 11 Se 4i 4.79 .
4 Fe 4i 12 Se 4i 2.79 .
4 Fe 4i 13 Se 4i 2.54 .
4 Fe 4i 14 Se 4i 4.78 .
5 Fe 4i 6 Fe 4i 5.70 .
5 Fe 4i 7 Se 4i 4.83 .
5 Fe 4i 8 Se 4i 2.41 .
5 Fe 4i 9 Se 4i 2.43 .
5 Fe 4i 10 Se 4i 4.63 .
5 Fe 4i 11 Se 4i 4.78 .
5 Fe 4i 12 Se 4i 2.54 .
5 Fe 4i 13 Se 4i 2.79 .
5 Fe 4i 14 Se 4i 4.79 .
6 Fe 4i 7 Se 4i 2.41 .
6 Fe 4i 8 Se 4i 4.83 .
6 Fe 4i 9 Se 4i 4.63 .
6 Fe 4i 10 Se 4i 2.43 .
6 Fe 4i 11 Se 4i 2.54 .
6 Fe 4i 12 Se 4i 4.78 .
6 Fe 4i 13 Se 4i 4.79 .
6 Fe 4i 14 Se 4i 2.79 .
7 Se 4i 8 Se 4i 3.18 .
7 Se 4i 9 Se 4i 6.69 .
7 Se 4i 10 Se 4i 3.77 .
7 Se 4i 11 Se 4i 3.61 .
7 Se 4i 12 Se 4i 3.54 .
7 Se 4i 13 Se 4i 5.36 .
7 Se 4i 14 Se 4i 3.47 .
8 Se 4i 9 Se 4i 3.77 .
8 Se 4i 10 Se 4i 6.69 .
8 Se 4i 11 Se 4i 3.54 .
8 Se 4i 12 Se 4i 3.61 .
8 Se 4i 13 Se 4i 3.47 .
8 Se 4i 14 Se 4i 5.36 .
9 Se 4i 10 Se 4i 3.18 .
9 Se 4i 11 Se 4i 5.36 .
9 Se 4i 12 Se 4i 3.47 .
9 Se 4i 13 Se 4i 3.61 .
9 Se 4i 14 Se 4i 3.54 .
10 Se 4i 11 Se 4i 3.47 .
10 Se 4i 12 Se 4i 5.36 .
10 Se 4i 13 Se 4i 3.54 .
10 Se 4i 14 Se 4i 3.61 .
11 Se 4i 12 Se 4i 3.71 .
11 Se 4i 13 Se 4i 6.69 .
11 Se 4i 14 Se 4i 3.26 .
12 Se 4i 13 Se 4i 3.26 .
12 Se 4i 14 Se 4i 6.69 .
13 Se 4i 14 Se 4i 3.71 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
Export data (under construction)
  • csv
  • json
  • yaml
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-1078113
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: