Navigation

HEAS Data Platform · Materials Science Database

VFeSe4

Alexandria ALEX

Alex-ID: agm003750720 · Space group: C2/c (#15)

Basic Information

Formula
VFeSe4
Alex-ID
agm003750720
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
217.77
ų
Cell a
5.5223
Å
Cell b
5.7420
Å
Cell c
7.9510
Å
α angle
111.41
°
β angle
110.57
°
γ angle
89.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VFeSe4
V
2.00 · 16.7%
Fe
2.00 · 16.7%
Se
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1650
eV/atom
Formation energy
-0.3611
eV/atom
Corrected total energy
-67.4212
eV
Raw total energy
-67.4212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
7.1496
Total magnetisation
1.3952
μB

Additional Information

Prototype ID

ABC4_1293_spg15

Decomposition

FeSe2 VSe2

Computed at

2022-04-19 08:55:01.556396

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003750720).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003750720
data_agm003750720
_cell_length_a     5.52225
_cell_length_b     5.74198
_cell_length_c     7.95097
_cell_angle_alpha  111.40900
_cell_angle_beta   110.57066
_cell_angle_gamma  89.35054
_cell_volume       217.76646
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  V1 V 0.30069 0.55069 0.10138 1.00000
  V2 V 0.69931 0.44931 0.89862 1.00000
  Fe1 Fe 0.05498 0.80498 0.60996 1.00000
  Fe2 Fe 0.94502 0.19502 0.39004 1.00000
  Se1 Se 0.99456 0.26897 0.11839 1.00000
  Se2 Se 0.62383 0.84942 0.11839 1.00000
  Se3 Se 0.33557 0.48669 0.61133 1.00000
  Se4 Se 0.66443 0.51331 0.38867 1.00000
  Se5 Se 0.22423 0.87535 0.38867 1.00000
  Se6 Se 0.37617 0.15058 0.88161 1.00000
  Se7 Se 0.77577 0.12465 0.61133 1.00000
  Se8 Se 0.00544 0.73103 0.88161 1.00000
Get direct link