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RbV2Se3

Alexandria ALEX

Alex-ID: agm005803370 · Space group: Cmcm (#63)

Basic Information

Formula
RbV2Se3
Alex-ID
agm005803370
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
301.23
ų
Cell a
3.9360
Å
Cell b
8.0954
Å
Cell c
9.7461
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbV2Se3
Rb
2.00 · 16.7%
V
4.00 · 33.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0545
eV/atom
Formation energy
-0.8056
eV/atom
Corrected total energy
-69.0205
eV
Raw total energy
-69.0205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
3.7228
Total magnetisation
7.1229
μB

Additional Information

Prototype ID

AB2C3_1005_spg63

Decomposition

Rb(V3Se4)4 Rb3VSe4 V9Se8

Computed at

2023-08-25 07:47:57.176309

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: agm005803370).

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 agm005803370
data_agm005803370
_cell_length_a     3.93602
_cell_length_b     8.09536
_cell_length_c     9.74608
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  104.06981
_cell_volume       301.22809
_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 0.24853 0.49707 0.25000 1.00000
  Rb2 Rb 0.75147 0.50293 0.75000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  V3 V 0.52299 0.04598 0.25000 1.00000
  V4 V 0.47701 0.95402 0.75000 1.00000
  Se1 Se 0.60880 0.21760 0.04849 1.00000
  Se2 Se 0.06561 0.13123 0.75000 1.00000
  Se3 Se 0.60880 0.21760 0.45151 1.00000
  Se4 Se 0.93439 0.86877 0.25000 1.00000
  Se5 Se 0.39120 0.78240 0.95151 1.00000
  Se6 Se 0.39120 0.78240 0.54849 1.00000
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