Material:

V(FeSe2)2

ID:

MMD-2416

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

triclinic

Space group number

1

Hermann-Mauguin

P1

Hall

P 1

Point group

1

Structure data:

Normalized formula

V(FeSe2)2

The number of formula units per unit cell

1

The total number of atoms per unit cell

7

The number of inequivalent sites per unit cell

7

Structure search

MP

Lattice parameters:

a (Å)

4.8749

b (Å)

5.1024

c (Å)

6.1105

α (deg.)

98.074

β (deg.)

112.090

γ (deg.)

104.102

Volume (Å3)

131.958

Density (g/cm3)

6.021

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-140.9 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

5.63 μB/cell

Averaged magnetic moment

0.80 μB/atom

Magnetic polarization, Js = μ0Ms

0.50 T (= 397.9 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 1a 0.195084 0.380508 0.709648 0.86 . .
2 Fe 1a 0.608996 0.722814 0.503981 2.19 . .
3 Fe 1a 0.930980 0.583157 0.288841 2.33 . .
4 Se 1a 0.309217 0.873326 0.688238 -0.04 . .
5 Se 1a 0.345586 0.356354 0.150846 -0.01 . .
6 Se 1a 0.794425 0.518617 0.840302 -0.01 . .
7 Se 1a 0.815713 0.065225 0.318144 -0.05 . .
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 1a 2 Fe 1a 3.08 .
1 V 1a 3 Fe 1a 2.87 .
1 V 1a 4 Se 1a 2.47 .
1 V 1a 5 Se 1a 2.54 .
1 V 1a 6 Se 1a 2.58 .
1 V 1a 7 Se 1a 2.42 .
2 Fe 1a 3 Fe 1a 2.56 .
2 Fe 1a 4 Se 1a 2.35 .
2 Fe 1a 5 Se 1a 2.33 .
2 Fe 1a 6 Se 1a 2.41 .
2 Fe 1a 7 Se 1a 2.43 .
3 Fe 1a 4 Se 1a 2.41 .
3 Fe 1a 5 Se 1a 2.55 .
3 Fe 1a 6 Se 1a 2.52 .
3 Fe 1a 7 Se 1a 2.61 .
4 Se 1a 5 Se 1a 3.40 .
4 Se 1a 6 Se 1a 3.23 .
4 Se 1a 7 Se 1a 3.09 .
5 Se 1a 6 Se 1a 3.03 .
5 Se 1a 7 Se 1a 2.97 .
6 Se 1a 7 Se 1a 3.70 .
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-675747
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