Rb2Sr3TeCl6
Alexandria ALEXAlex-ID: agm070917833 · Space group: P4_332 (#212)
Basic Information
Formula
Rb2Sr3TeCl6
Alex-ID
agm070917833
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,191.67
ų
Cell a
12.9895
Å
Cell b
12.9895
Å
Cell c
12.9895
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb2Sr3TeCl6
Rb
8.00 · 16.7%
Sr
12.00 · 25.0%
Te
4.00 · 8.3%
Cl
24.00 · 50.0%
Energy & Stability
Energy above hull
0.1522
eV/atom
Formation energy
-2.3351
eV/atom
Corrected total energy
-182.7607
eV
Raw total energy
-182.7606
eV
Electronic Structure
Indirect band gap
2.1506
eV
Direct band gap
2.1506
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1058
μB
Additional Information
Prototype ID
AB2C3D6_643_spg212
Decomposition
RbSr2Cl5 Rb2SrCl4 SrTe
Computed at
2024-08-06 03:24:32.290445
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: agm070917833).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm070917833
data_agm070917833
_cell_length_a 12.98948
_cell_length_b 12.98948
_cell_length_c 12.98948
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2191.67217
_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 0.36797 0.36797 0.36797 1.00000
Rb2 Rb 0.13203 0.63203 0.86797 1.00000
Rb3 Rb 0.63203 0.86797 0.13203 1.00000
Rb4 Rb 0.86797 0.13203 0.63203 1.00000
Rb5 Rb 0.61797 0.11797 0.38203 1.00000
Rb6 Rb 0.88203 0.88203 0.88203 1.00000
Rb7 Rb 0.11797 0.38203 0.61797 1.00000
Rb8 Rb 0.38203 0.61797 0.11797 1.00000
Sr1 Sr 0.62500 0.20201 0.04799 1.00000
Sr2 Sr 0.87500 0.79799 0.54799 1.00000
Sr3 Sr 0.37500 0.70201 0.45201 1.00000
Sr4 Sr 0.12500 0.29799 0.95201 1.00000
Sr5 Sr 0.04799 0.62500 0.20201 1.00000
Sr6 Sr 0.54799 0.87500 0.79799 1.00000
Sr7 Sr 0.45201 0.37500 0.70201 1.00000
Sr8 Sr 0.95201 0.12500 0.29799 1.00000
Sr9 Sr 0.20201 0.04799 0.62500 1.00000
Sr10 Sr 0.79799 0.54799 0.87500 1.00000
Sr11 Sr 0.70201 0.45201 0.37500 1.00000
Sr12 Sr 0.29799 0.95201 0.12500 1.00000
Te1 Te 0.12500 0.12500 0.12500 1.00000
Te2 Te 0.37500 0.87500 0.62500 1.00000
Te3 Te 0.87500 0.62500 0.37500 1.00000
Te4 Te 0.62500 0.37500 0.87500 1.00000
Cl1 Cl 0.27466 0.40942 0.83261 1.00000
Cl2 Cl 0.22534 0.59058 0.33261 1.00000
Cl3 Cl 0.72534 0.90942 0.66739 1.00000
Cl4 Cl 0.77466 0.09058 0.16739 1.00000
Cl5 Cl 0.83261 0.27466 0.40942 1.00000
Cl6 Cl 0.33261 0.22534 0.59058 1.00000
Cl7 Cl 0.66739 0.72534 0.90942 1.00000
Cl8 Cl 0.16739 0.77466 0.09058 1.00000
Cl9 Cl 0.40942 0.83261 0.27466 1.00000
Cl10 Cl 0.59058 0.33261 0.22534 1.00000
Cl11 Cl 0.90942 0.66739 0.72534 1.00000
Cl12 Cl 0.09058 0.16739 0.77466 1.00000
Cl13 Cl 0.65942 0.02466 0.91739 1.00000
Cl14 Cl 0.84058 0.97534 0.41739 1.00000
Cl15 Cl 0.15942 0.47534 0.08261 1.00000
Cl16 Cl 0.34058 0.52466 0.58261 1.00000
Cl17 Cl 0.52466 0.58261 0.34058 1.00000
Cl18 Cl 0.47534 0.08261 0.15942 1.00000
Cl19 Cl 0.97534 0.41739 0.84058 1.00000
Cl20 Cl 0.02466 0.91739 0.65942 1.00000
Cl21 Cl 0.08261 0.15942 0.47534 1.00000
Cl22 Cl 0.58261 0.34058 0.52466 1.00000
Cl23 Cl 0.91739 0.65942 0.02466 1.00000
Cl24 Cl 0.41739 0.84058 0.97534 1.00000
