Re(TeCl6)2
Alexandria ALEXAlex-ID: agm005265145 · Space group: R-3 (#148)
Basic Information
Formula
Re(TeCl6)2
Alex-ID
agm005265145
Elements
3
Sites
45
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,500.16
ų
Cell a
14.4008
Å
Cell b
14.4008
Å
Cell c
14.4008
Å
α angle
47.79
°
β angle
47.79
°
γ angle
47.79
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Re(TeCl6)2
Re
3.00 · 6.7%
Te
6.00 · 13.3%
Cl
36.00 · 80.0%
Energy & Stability
Energy above hull
0.0027
eV/atom
Formation energy
-1.0811
eV/atom
Corrected total energy
-149.9846
eV
Raw total energy
-149.9846
eV
Electronic Structure
Indirect band gap
1.0813
eV
Direct band gap
1.0910
eV
DOS at Fermi level
-0.0981
Total magnetisation
9.0000
μB
Additional Information
Prototype ID
AB2C12_21_spg148
Decomposition
ReCl5 TeCl4 ReCl3
Computed at
2023-04-28 10:23:44.366163
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: agm005265145).
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 agm005265145
data_agm005265145
_cell_length_a 14.40083
_cell_length_b 14.40083
_cell_length_c 14.40083
_cell_angle_alpha 47.78670
_cell_angle_beta 47.78670
_cell_angle_gamma 47.78670
_cell_volume 1500.16084
_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
Re1 Re 0.24825 0.24825 0.24825 1.00000
Re2 Re 0.75175 0.75175 0.75175 1.00000
Re3 Re 0.50000 0.50000 0.50000 1.00000
Te1 Te 0.74802 0.40250 0.10279 1.00000
Te2 Te 0.10279 0.74802 0.40250 1.00000
Te3 Te 0.25198 0.59750 0.89721 1.00000
Te4 Te 0.89721 0.25198 0.59750 1.00000
Te5 Te 0.59750 0.89721 0.25198 1.00000
Te6 Te 0.40250 0.10279 0.74802 1.00000
Cl1 Cl 0.38368 0.37684 0.09165 1.00000
Cl2 Cl 0.10804 0.74061 0.78246 1.00000
Cl3 Cl 0.78246 0.10804 0.74061 1.00000
Cl4 Cl 0.89196 0.25939 0.21754 1.00000
Cl5 Cl 0.87787 0.59588 0.89005 1.00000
Cl6 Cl 0.56775 0.27199 0.55383 1.00000
Cl7 Cl 0.09165 0.38368 0.37684 1.00000
Cl8 Cl 0.43225 0.72801 0.44617 1.00000
Cl9 Cl 0.55383 0.56775 0.27199 1.00000
Cl10 Cl 0.62316 0.90835 0.61632 1.00000
Cl11 Cl 0.10995 0.12213 0.40412 1.00000
Cl12 Cl 0.37684 0.09165 0.38368 1.00000
Cl13 Cl 0.44617 0.43225 0.72801 1.00000
Cl14 Cl 0.39378 0.71687 0.74900 1.00000
Cl15 Cl 0.10158 0.71241 0.04249 1.00000
Cl16 Cl 0.74900 0.39378 0.71687 1.00000
Cl17 Cl 0.21754 0.89196 0.25939 1.00000
Cl18 Cl 0.60622 0.28313 0.25100 1.00000
Cl19 Cl 0.25939 0.21754 0.89196 1.00000
Cl20 Cl 0.27199 0.55383 0.56775 1.00000
Cl21 Cl 0.71687 0.74900 0.39378 1.00000
Cl22 Cl 0.90835 0.61632 0.62316 1.00000
Cl23 Cl 0.72801 0.44617 0.43225 1.00000
Cl24 Cl 0.59588 0.89005 0.87787 1.00000
Cl25 Cl 0.74061 0.78246 0.10804 1.00000
Cl26 Cl 0.89842 0.28759 0.95751 1.00000
Cl27 Cl 0.40412 0.10995 0.12213 1.00000
Cl28 Cl 0.95751 0.89842 0.28759 1.00000
Cl29 Cl 0.61632 0.62316 0.90835 1.00000
Cl30 Cl 0.28313 0.25100 0.60622 1.00000
Cl31 Cl 0.89005 0.87787 0.59588 1.00000
Cl32 Cl 0.71241 0.04249 0.10158 1.00000
Cl33 Cl 0.12213 0.40412 0.10995 1.00000
Cl34 Cl 0.04249 0.10158 0.71241 1.00000
Cl35 Cl 0.28759 0.95751 0.89842 1.00000
Cl36 Cl 0.25100 0.60622 0.28313 1.00000
