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Rb2TeCl6

Alexandria ALEX

Alex-ID: agm017228013 · Space group: P2_1/c (#14)

Basic Information

Formula
Rb2TeCl6
Alex-ID
agm017228013
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
622.90
ų
Cell a
7.8659
Å
Cell b
7.4852
Å
Cell c
12.8648
Å
α angle
55.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2TeCl6
Rb
4.00 · 22.2%
Te
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6739
eV/atom
Corrected total energy
-55.3304
eV
Raw total energy
-55.3304
eV

Electronic Structure

Indirect band gap
2.9260
eV
Direct band gap
3.0153
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_7_spg14

Decomposition

Rb2TeCl6

Computed at

2024-09-26 01:44:49.987768

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: agm017228013).

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 agm017228013
data_agm017228013
_cell_length_a     7.86594
_cell_length_b     7.48524
_cell_length_c     12.86477
_cell_angle_alpha  55.32143
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       622.90072
_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 0.56118 0.73370 0.24919 1.00000
  Rb2 Rb 0.06118 0.26630 0.25081 1.00000
  Rb3 Rb 0.43882 0.26630 0.75081 1.00000
  Rb4 Rb 0.93882 0.73370 0.74919 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.99058 0.82439 0.23907 1.00000
  Cl2 Cl 0.49058 0.17561 0.26093 1.00000
  Cl3 Cl 0.00942 0.17561 0.76093 1.00000
  Cl4 Cl 0.50942 0.82439 0.73907 1.00000
  Cl5 Cl 0.68634 0.68901 0.53259 1.00000
  Cl6 Cl 0.18634 0.31099 0.96741 1.00000
  Cl7 Cl 0.31366 0.31099 0.46741 1.00000
  Cl8 Cl 0.81366 0.68901 0.03259 1.00000
  Cl9 Cl 0.72953 0.21839 0.97029 1.00000
  Cl10 Cl 0.22953 0.78161 0.52971 1.00000
  Cl11 Cl 0.27047 0.78161 0.02971 1.00000
  Cl12 Cl 0.77047 0.21839 0.47029 1.00000
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