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Rb2VSe3

Alexandria ALEX

Alex-ID: agm070907760 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
Rb2VSe3
Alex-ID
agm070907760
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,938.04
ų
Cell a
12.4677
Å
Cell b
12.4677
Å
Cell c
12.4677
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2VSe3
Rb
8.00 · 33.3%
V
4.00 · 16.7%
Se
12.00 · 50.0%

Energy & Stability

Energy above hull
0.3418
eV/atom
Formation energy
-0.6930
eV/atom
Corrected total energy
-102.7348
eV
Raw total energy
-102.7347
eV

Electronic Structure

Indirect band gap
1.2078
eV
Direct band gap
1.2080
eV
DOS at Fermi level
-0.0633
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C3_6000_spg212

Decomposition

Rb(V3Se4)4 Rb3VSe4 V9Se8

Computed at

2024-08-07 08:58:26.375671

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: agm070907760).

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 agm070907760
data_agm070907760
_cell_length_a     12.46774
_cell_length_b     12.46774
_cell_length_c     12.46774
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1938.04064
_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
  Rb1 Rb 0.02574 0.02574 0.02574 1.00000
  Rb2 Rb 0.47426 0.97426 0.52574 1.00000
  Rb3 Rb 0.97426 0.52574 0.47426 1.00000
  Rb4 Rb 0.52574 0.47426 0.97426 1.00000
  Rb5 Rb 0.27574 0.77574 0.72426 1.00000
  Rb6 Rb 0.22426 0.22426 0.22426 1.00000
  Rb7 Rb 0.77574 0.72426 0.27574 1.00000
  Rb8 Rb 0.72426 0.27574 0.77574 1.00000
  V1 V 0.62500 0.62500 0.62500 1.00000
  V2 V 0.87500 0.37500 0.12500 1.00000
  V3 V 0.37500 0.12500 0.87500 1.00000
  V4 V 0.12500 0.87500 0.37500 1.00000
  Se1 Se 0.12500 0.74619 0.50381 1.00000
  Se2 Se 0.37500 0.25381 0.00381 1.00000
  Se3 Se 0.87500 0.24619 0.99619 1.00000
  Se4 Se 0.62500 0.75381 0.49619 1.00000
  Se5 Se 0.50381 0.12500 0.74619 1.00000
  Se6 Se 0.00381 0.37500 0.25381 1.00000
  Se7 Se 0.99619 0.87500 0.24619 1.00000
  Se8 Se 0.49619 0.62500 0.75381 1.00000
  Se9 Se 0.74619 0.50381 0.12500 1.00000
  Se10 Se 0.25381 0.00381 0.37500 1.00000
  Se11 Se 0.24619 0.99619 0.87500 1.00000
  Se12 Se 0.75381 0.49619 0.62500 1.00000
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