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V2FeSe4

Alexandria ALEX

Alex-ID: agm005485800 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
V2FeSe4
Alex-ID
agm005485800
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
127.54
ų
Cell a
6.9054
Å
Cell b
6.9054
Å
Cell c
6.3059
Å
α angle
63.26
°
β angle
63.26
°
γ angle
28.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2FeSe4
V
2.00 · 28.6%
Fe
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0637
eV/atom
Formation energy
-0.5425
eV/atom
Corrected total energy
-44.4601
eV
Raw total energy
-44.4601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
5.4724
Total magnetisation
4.8115
μB

Additional Information

Prototype ID

AB2C4_22_spg12

Decomposition

VFe2Se3 V7Se12 Fe

Computed at

2023-03-18 02:58:16.911233

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: agm005485800).

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 agm005485800
data_agm005485800
_cell_length_a     6.90543
_cell_length_b     6.90543
_cell_length_c     6.30592
_cell_angle_alpha  63.26489
_cell_angle_beta   63.26489
_cell_angle_gamma  28.61202
_cell_volume       127.53770
_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 0.99832 0.99832 0.99477 1.00000
  V2 V 0.25160 0.25160 0.68386 1.00000
  Fe1 Fe 0.75021 0.75021 0.32450 1.00000
  Se1 Se 0.89249 0.89249 0.45409 1.00000
  Se2 Se 0.11162 0.11162 0.54306 1.00000
  Se3 Se 0.63745 0.63745 0.01738 1.00000
  Se4 Se 0.35831 0.35831 0.98233 1.00000
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