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Rb5V3Te8

Alexandria ALEX

Alex-ID: agm009480140 · Space group: R-3m (#166)

Basic Information

Formula
Rb5V3Te8
Alex-ID
agm009480140
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
564.56
ų
Cell a
9.8075
Å
Cell b
9.8075
Å
Cell c
9.8075
Å
α angle
53.44
°
β angle
53.44
°
γ angle
53.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5V3Te8
Rb
5.00 · 31.3%
V
3.00 · 18.8%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1830
eV/atom
Formation energy
-0.5124
eV/atom
Corrected total energy
-65.5257
eV
Raw total energy
-65.5257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
12.8225
Total magnetisation
4.2611
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

Rb(VTe2)2 Rb3VTe4 Rb(VTe)3

Computed at

2024-05-05 22:25:46.023792

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: agm009480140).

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 agm009480140
data_agm009480140
_cell_length_a     9.80748
_cell_length_b     9.80748
_cell_length_c     9.80748
_cell_angle_alpha  53.43529
_cell_angle_beta   53.43529
_cell_angle_gamma  53.43529
_cell_volume       564.55956
_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 0.50000 0.00000 0.50000 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Rb4 Rb 0.50000 0.50000 0.00000 1.00000
  Rb5 Rb 0.50000 0.50000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  V2 V 0.50000 0.00000 0.00000 1.00000
  V3 V 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.82568 0.24842 0.24842 1.00000
  Te2 Te 0.24842 0.82568 0.24842 1.00000
  Te3 Te 0.24842 0.24842 0.82568 1.00000
  Te4 Te 0.77341 0.77341 0.77341 1.00000
  Te5 Te 0.17432 0.75158 0.75158 1.00000
  Te6 Te 0.75158 0.17432 0.75158 1.00000
  Te7 Te 0.75158 0.75158 0.17432 1.00000
  Te8 Te 0.22659 0.22659 0.22659 1.00000
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