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Rb(VSe2)4

Alexandria ALEX

Alex-ID: agm003671344 · Space group: F-43m (#216)

Basic Information

Formula
Rb(VSe2)4
Alex-ID
agm003671344
Elements
3
Sites
13
Space group
F-43m (#216)
Crystal system
cubic
Volume
320.26
ų
Cell a
7.6796
Å
Cell b
7.6796
Å
Cell c
7.6796
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(VSe2)4
Rb
1.00 · 7.7%
V
4.00 · 30.8%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2864
eV/atom
Formation energy
-0.5236
eV/atom
Corrected total energy
-72.1731
eV
Raw total energy
-72.1731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.5545
Total magnetisation
5.1370
μB

Additional Information

Prototype ID

AB4C8_11_spg216

Decomposition

Rb(VSe2)4

Computed at

2022-04-21 08:43:11.325008

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: agm003671344).

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 agm003671344
data_agm003671344
_cell_length_a     7.67965
_cell_length_b     7.67965
_cell_length_c     7.67965
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       320.26459
_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 0.75000 0.75000 0.75000 1.00000
  V1 V 0.91615 0.36128 0.36128 1.00000
  V2 V 0.36128 0.91615 0.36128 1.00000
  V3 V 0.36128 0.36128 0.91615 1.00000
  V4 V 0.36128 0.36128 0.36128 1.00000
  Se1 Se 0.61387 0.12871 0.12871 1.00000
  Se2 Se 0.12871 0.61387 0.12871 1.00000
  Se3 Se 0.12871 0.12871 0.61387 1.00000
  Se4 Se 0.12871 0.12871 0.12871 1.00000
  Se5 Se 0.20725 0.59758 0.59758 1.00000
  Se6 Se 0.59758 0.20725 0.59758 1.00000
  Se7 Se 0.59758 0.59758 0.20725 1.00000
  Se8 Se 0.59758 0.59758 0.59758 1.00000
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