Navigation

HEAS Data Platform · Materials Science Database

Rb8TeCl4

Alexandria ALEX

Alex-ID: agm098024882 · Space group: Cm (#8)

Basic Information

Formula
Rb8TeCl4
Alex-ID
agm098024882
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
680.31
ų
Cell a
4.7766
Å
Cell b
11.1159
Å
Cell c
14.0863
Å
α angle
112.32
°
β angle
99.71
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8TeCl4
Rb
8.00 · 61.5%
Te
1.00 · 7.7%
Cl
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0843
eV/atom
Formation energy
-1.5255
eV/atom
Corrected total energy
-35.7296
eV
Raw total energy
-35.7296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0452
eV
DOS at Fermi level
2.7355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1286_spg6

Decomposition

Rb2Te Rb RbCl

Computed at

2025-06-12 16:31:11

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: agm098024882).

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 agm098024882
data_agm098024882
_cell_length_a     4.77658
_cell_length_b     11.11593
_cell_length_c     14.08626
_cell_angle_alpha  112.31794
_cell_angle_beta   99.70827
_cell_angle_gamma  89.99176
_cell_volume       680.31424
_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 0.51454 0.68991 0.10605 1.00000
  Rb2 Rb 0.01132 0.17906 0.10011 1.00000
  Rb3 Rb 0.26782 0.40692 0.61330 1.00000
  Rb4 Rb 0.27059 0.97931 0.61722 1.00000
  Rb5 Rb 0.63004 0.08693 0.33730 1.00000
  Rb6 Rb 0.62712 0.51574 0.33189 1.00000
  Rb7 Rb 0.88950 0.82923 0.85449 1.00000
  Rb8 Rb 0.89755 0.30929 0.87143 1.00000
  Te1 Te 0.40844 0.08251 0.89328 1.00000
  Cl1 Cl 0.04601 0.91766 0.16934 1.00000
  Cl2 Cl 0.03694 0.50563 0.15136 1.00000
  Cl3 Cl 0.14128 0.31247 0.35973 1.00000
  Cl4 Cl 0.75884 0.18533 0.59452 1.00000
Get direct link