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Rb(LiTe)3

Alexandria ALEX

Alex-ID: agm005404371 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Rb(LiTe)3
Alex-ID
agm005404371
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
447.55
ų
Cell a
7.6492
Å
Cell b
7.6492
Å
Cell c
7.6492
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(LiTe)3
Te
6.00 · 42.9%
Rb
2.00 · 14.3%
Li
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2261
eV/atom
Formation energy
-0.6978
eV/atom
Corrected total energy
-42.0368
eV
Raw total energy
-42.0368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6016
Total magnetisation
-0.0471
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Rb2Te3 Li2Te

Computed at

2022-10-04 20:26:28

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: agm005404371).

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 agm005404371
data_agm005404371
_cell_length_a     7.64915
_cell_length_b     7.64915
_cell_length_c     7.64915
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       447.54815
_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
  Te1 Te 0.00000 0.25000 0.50000 1.00000
  Te2 Te 0.00000 0.75000 0.50000 1.00000
  Te3 Te 0.50000 0.00000 0.75000 1.00000
  Te4 Te 0.75000 0.50000 0.00000 1.00000
  Te5 Te 0.50000 0.00000 0.25000 1.00000
  Te6 Te 0.25000 0.50000 0.00000 1.00000
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.25000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.25000 1.00000
  Li3 Li 0.50000 0.75000 0.00000 1.00000
  Li4 Li 0.75000 0.00000 0.50000 1.00000
  Li5 Li 0.00000 0.50000 0.75000 1.00000
  Li6 Li 0.50000 0.25000 0.00000 1.00000
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