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Rb(TeCl2)4

Alexandria ALEX

Alex-ID: agm098009844 · Space group: P1 (#1)

Basic Information

Formula
Rb(TeCl2)4
Alex-ID
agm098009844
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
504.47
ų
Cell a
7.7677
Å
Cell b
11.8178
Å
Cell c
11.5501
Å
α angle
36.01
°
β angle
125.27
°
γ angle
113.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(TeCl2)4
Rb
1.00 · 7.7%
Te
4.00 · 30.8%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0645
eV/atom
Formation energy
-1.0355
eV/atom
Corrected total energy
-37.0272
eV
Raw total energy
-37.0272
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8128
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1528_spg1

Decomposition

Rb2TeCl6 TeCl4 Te

Computed at

2025-06-21 03:53:54

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: agm098009844).

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 agm098009844
data_agm098009844
_cell_length_a     7.76773
_cell_length_b     11.81781
_cell_length_c     11.55011
_cell_angle_alpha  36.01182
_cell_angle_beta   125.26759
_cell_angle_gamma  113.78638
_cell_volume       504.47033
_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 0.51300 0.98892 0.07315 1.00000
  Te1 Te 0.23678 0.07667 0.25759 1.00000
  Te2 Te 0.18780 0.80769 0.63745 1.00000
  Te3 Te 0.43781 0.47849 0.94066 1.00000
  Te4 Te 0.09502 0.50245 0.35665 1.00000
  Cl1 Cl 0.47507 0.50755 0.48111 1.00000
  Cl2 Cl 0.64506 0.47404 0.21857 1.00000
  Cl3 Cl 0.02979 0.60510 0.05308 1.00000
  Cl4 Cl 0.20521 0.39547 0.73787 1.00000
  Cl5 Cl 0.03855 0.85113 0.11202 1.00000
  Cl6 Cl 0.58814 0.91229 0.45258 1.00000
  Cl7 Cl 0.89525 0.24713 0.07650 1.00000
  Cl8 Cl 0.15252 0.15306 0.60278 1.00000
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