Material:

V2FeSe4

ID:

MMD-2205

Explore database:

Compounds with the same formula: V2FeSe4 (2 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

V2FeSe4

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)

13.3373

b (Å)

3.4238

c (Å)

6.2769

α (deg.)

90.000

β (deg.)

117.359

γ (deg.)

90.000

Volume (Å3)

254.572

Density (g/cm3)

6.178

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-551.6 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: V2FeSe4

2 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

9.83 μB/cell

Averaged magnetic moment

0.70 μB/atom

Magnetic polarization, Js = μ0Ms

0.45 T (= 358.1 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 2a 0.000485 0.000000 0.997259 1.66 . .
2 V 2a 0.500485 0.500000 0.997259 1.66 . .
3 V 2a 0.249802 0.500000 0.685475 0.53 . .
4 V 2a 0.749802 0.000000 0.685475 0.53 . .
5 Fe 2a 0.251742 0.000000 0.320355 2.27 . .
6 Fe 2a 0.751742 0.500000 0.320355 2.27 . .
7 Se 2a 0.110041 0.000000 0.453881 -0.03 . .
8 Se 2a 0.610041 0.500000 0.453881 -0.03 . .
9 Se 2a 0.138120 0.500000 0.977997 -0.03 . .
10 Se 2a 0.638120 0.000000 0.977997 -0.03 . .
11 Se 2a 0.360589 0.000000 0.021186 -0.03 . .
12 Se 2a 0.860589 0.500000 0.021186 -0.03 . .
13 Se 2a 0.389221 0.500000 0.543847 -0.03 . .
14 Se 2a 0.889221 0.000000 0.543847 -0.03 . .
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 6.88 .
1 V 2a 3 V 2a 4.41 .
1 V 2a 4 V 2a 3.00 .
1 V 2a 5 Fe 2a 3.02 .
1 V 2a 6 Fe 2a 4.36 .
1 V 2a 7 Se 2a 2.55 .
1 V 2a 8 Se 2a 5.04 .
1 V 2a 9 Se 2a 2.55 .
1 V 2a 10 Se 2a 4.78 .
1 V 2a 11 Se 2a 4.74 .
1 V 2a 12 Se 2a 2.59 .
1 V 2a 13 Se 2a 5.02 .
1 V 2a 14 Se 2a 2.53 .
2 V 2a 3 V 2a 3.00 .
2 V 2a 4 V 2a 4.41 .
2 V 2a 5 Fe 2a 4.36 .
2 V 2a 6 Fe 2a 3.02 .
2 V 2a 7 Se 2a 5.04 .
2 V 2a 8 Se 2a 2.55 .
2 V 2a 9 Se 2a 4.78 .
2 V 2a 10 Se 2a 2.55 .
2 V 2a 11 Se 2a 2.59 .
2 V 2a 12 Se 2a 4.74 .
2 V 2a 13 Se 2a 2.53 .
2 V 2a 14 Se 2a 5.02 .
3 V 2a 4 V 2a 6.88 .
3 V 2a 5 Fe 2a 2.87 .
3 V 2a 6 Fe 2a 5.95 .
3 V 2a 7 Se 2a 2.46 .
3 V 2a 8 Se 2a 5.00 .
3 V 2a 9 Se 2a 2.85 .
3 V 2a 10 Se 2a 4.94 .
3 V 2a 11 Se 2a 2.59 .
3 V 2a 12 Se 2a 4.94 .
3 V 2a 13 Se 2a 2.40 .
3 V 2a 14 Se 2a 4.79 .
4 V 2a 5 Fe 2a 5.95 .
4 V 2a 6 Fe 2a 2.87 .
4 V 2a 7 Se 2a 5.00 .
4 V 2a 8 Se 2a 2.46 .
4 V 2a 9 Se 2a 4.94 .
4 V 2a 10 Se 2a 2.85 .
4 V 2a 11 Se 2a 4.94 .
4 V 2a 12 Se 2a 2.59 .
4 V 2a 13 Se 2a 4.79 .
4 V 2a 14 Se 2a 2.40 .
5 Fe 2a 6 Fe 2a 6.88 .
5 Fe 2a 7 Se 2a 2.39 .
5 Fe 2a 8 Se 2a 4.77 .
5 Fe 2a 9 Se 2a 2.62 .
5 Fe 2a 10 Se 2a 4.90 .
5 Fe 2a 11 Se 2a 2.85 .
5 Fe 2a 12 Se 2a 4.97 .
5 Fe 2a 13 Se 2a 2.43 .
5 Fe 2a 14 Se 2a 5.05 .
6 Fe 2a 7 Se 2a 4.77 .
6 Fe 2a 8 Se 2a 2.39 .
6 Fe 2a 9 Se 2a 4.90 .
6 Fe 2a 10 Se 2a 2.62 .
6 Fe 2a 11 Se 2a 4.97 .
6 Fe 2a 12 Se 2a 2.85 .
6 Fe 2a 13 Se 2a 5.05 .
6 Fe 2a 14 Se 2a 2.43 .
7 Se 2a 8 Se 2a 6.88 .
7 Se 2a 9 Se 2a 3.57 .
7 Se 2a 10 Se 2a 5.59 .
7 Se 2a 11 Se 2a 3.59 .
7 Se 2a 12 Se 2a 3.62 .
7 Se 2a 13 Se 2a 3.90 .
7 Se 2a 14 Se 2a 3.24 .
8 Se 2a 9 Se 2a 5.59 .
8 Se 2a 10 Se 2a 3.57 .
8 Se 2a 11 Se 2a 3.62 .
8 Se 2a 12 Se 2a 3.59 .
8 Se 2a 13 Se 2a 3.24 .
8 Se 2a 14 Se 2a 3.90 .
9 Se 2a 10 Se 2a 6.88 .
9 Se 2a 11 Se 2a 3.33 .
9 Se 2a 12 Se 2a 3.83 .
9 Se 2a 13 Se 2a 3.59 .
9 Se 2a 14 Se 2a 3.61 .
10 Se 2a 11 Se 2a 3.83 .
10 Se 2a 12 Se 2a 3.33 .
10 Se 2a 13 Se 2a 3.61 .
10 Se 2a 14 Se 2a 3.59 .
11 Se 2a 12 Se 2a 6.88 .
11 Se 2a 13 Se 2a 3.56 .
11 Se 2a 14 Se 2a 5.58 .
12 Se 2a 13 Se 2a 5.58 .
12 Se 2a 14 Se 2a 3.56 .
13 Se 2a 14 Se 2a 6.88 .
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-1216659
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