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RbZnTeCl6

Alexandria ALEX

Alex-ID: agm005099062 · Space group: P1 (#1)

Basic Information

Formula
RbZnTeCl6
Alex-ID
agm005099062
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
318.03
ų
Cell a
6.4779
Å
Cell b
7.6797
Å
Cell c
7.1760
Å
α angle
91.58
°
β angle
99.58
°
γ angle
64.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbZnTeCl6
Rb
1.00 · 11.1%
Zn
1.00 · 11.1%
Te
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0779
eV/atom
Formation energy
-1.4245
eV/atom
Corrected total energy
-25.7313
eV
Raw total energy
-25.7313
eV

Electronic Structure

Indirect band gap
0.5135
eV
Direct band gap
0.6975
eV
DOS at Fermi level
-0.0621
Total magnetisation
1.0025
μB

Additional Information

Prototype ID

ABCD6_171_spg1

Decomposition

Rb2TeCl6 ZnCl2 Te TeCl4

Computed at

2022-12-14 20:09:23.924973

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: agm005099062).

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 agm005099062
data_agm005099062
_cell_length_a     6.47790
_cell_length_b     7.67971
_cell_length_c     7.17596
_cell_angle_alpha  91.58277
_cell_angle_beta   99.57653
_cell_angle_gamma  64.75884
_cell_volume       318.03158
_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 0.01609 0.05727 0.04723 1.00000
  Zn1 Zn 0.41027 0.32993 0.39260 1.00000
  Te1 Te 0.68437 0.67003 0.54396 1.00000
  Cl1 Cl 0.02530 0.38461 0.37584 1.00000
  Cl2 Cl 0.35226 0.90520 0.66089 1.00000
  Cl3 Cl 0.60272 0.32143 0.68820 1.00000
  Cl4 Cl 0.95663 0.65602 0.82411 1.00000
  Cl5 Cl 0.39654 0.60748 0.24615 1.00000
  Cl6 Cl 0.55558 0.06809 0.22094 1.00000
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