Navigation

HEAS Data Platform · Materials Science Database

RbTeCl5

Alexandria ALEX

Alex-ID: agm005754732 · Space group: C2/c (#15)

Basic Information

Formula
RbTeCl5
Alex-ID
agm005754732
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
506.55
ų
Cell a
7.4978
Å
Cell b
7.4978
Å
Cell c
10.7314
Å
α angle
94.44
°
β angle
111.32
°
γ angle
111.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTeCl5
Rb
2.00 · 14.3%
Te
2.00 · 14.3%
Cl
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0667
eV/atom
Formation energy
-1.3961
eV/atom
Corrected total energy
-40.3022
eV
Raw total energy
-40.3022
eV

Electronic Structure

Indirect band gap
0.5676
eV
Direct band gap
0.5676
eV
DOS at Fermi level
-0.1751
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_429_spg15

Decomposition

Rb2TeCl6 TeCl4

Computed at

2023-07-14 00:00:42.482166

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: agm005754732).

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 agm005754732
data_agm005754732
_cell_length_a     7.49775
_cell_length_b     7.49775
_cell_length_c     10.73142
_cell_angle_alpha  94.44137
_cell_angle_beta   111.31536
_cell_angle_gamma  111.64714
_cell_volume       506.54841
_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 0.72406 0.47407 0.25000 1.00000
  Rb2 Rb 0.27593 0.52593 0.75000 1.00000
  Te1 Te 0.99999 0.00000 0.99999 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.78709 0.07740 0.11076 1.00000
  Cl2 Cl 0.15534 0.81634 0.51980 1.00000
  Cl3 Cl 0.53335 0.32367 0.61076 1.00000
  Cl4 Cl 0.29685 0.04684 0.25000 1.00000
  Cl5 Cl 0.79654 0.63554 0.98020 1.00000
  Cl6 Cl 0.20346 0.36446 0.01980 1.00000
  Cl7 Cl 0.70316 0.95315 0.75001 1.00000
  Cl8 Cl 0.46665 0.67633 0.38924 1.00000
  Cl9 Cl 0.84466 0.18366 0.48020 1.00000
  Cl10 Cl 0.21291 0.92260 0.88924 1.00000
Get direct link