Te6RuBr8
Alexandria ALEXAlex-ID: agm005226874 · Space group: P2_1/c (#14)
Basic Information
Formula
Te6RuBr8
Alex-ID
agm005226874
Elements
3
Sites
60
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,382.26
ų
Cell a
17.4945
Å
Cell b
10.2400
Å
Cell c
15.6346
Å
α angle
58.27
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Te6RuBr8
Te
24.00 · 40.0%
Ru
4.00 · 6.7%
Br
32.00 · 53.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.3175
eV/atom
Corrected total energy
-185.0829
eV
Raw total energy
-185.0829
eV
Electronic Structure
Indirect band gap
1.4593
eV
Direct band gap
1.4593
eV
DOS at Fermi level
-0.0014
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB6C8_23_spg14
Decomposition
Te6RuBr8
Computed at
2023-03-17 10:10:34.095031
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: agm005226874).
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 agm005226874
data_agm005226874
_cell_length_a 17.49451
_cell_length_b 10.24004
_cell_length_c 15.63456
_cell_angle_alpha 58.27179
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2382.26439
_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
Te1 Te 0.42312 0.04026 0.36546 1.00000
Te2 Te 0.07688 0.04026 0.86546 1.00000
Te3 Te 0.57688 0.95974 0.63454 1.00000
Te4 Te 0.92312 0.95974 0.13454 1.00000
Te5 Te 0.57887 0.22246 0.43285 1.00000
Te6 Te 0.92113 0.22246 0.93285 1.00000
Te7 Te 0.42113 0.77754 0.56715 1.00000
Te8 Te 0.07887 0.77754 0.06715 1.00000
Te9 Te 0.58430 0.80214 0.52940 1.00000
Te10 Te 0.91570 0.80214 0.02940 1.00000
Te11 Te 0.41570 0.19786 0.47060 1.00000
Te12 Te 0.08430 0.19786 0.97060 1.00000
Te13 Te 0.55824 0.30428 0.16369 1.00000
Te14 Te 0.94176 0.30428 0.66369 1.00000
Te15 Te 0.44176 0.69572 0.83631 1.00000
Te16 Te 0.05824 0.69572 0.33631 1.00000
Te17 Te 0.72653 0.04988 0.33325 1.00000
Te18 Te 0.77347 0.04988 0.83325 1.00000
Te19 Te 0.27347 0.95012 0.66675 1.00000
Te20 Te 0.22653 0.95012 0.16675 1.00000
Te21 Te 0.57573 0.90406 0.25358 1.00000
Te22 Te 0.92427 0.90406 0.75358 1.00000
Te23 Te 0.42427 0.09594 0.74642 1.00000
Te24 Te 0.07573 0.09594 0.24642 1.00000
Ru1 Ru 0.57557 0.05750 0.34507 1.00000
Ru2 Ru 0.92443 0.05750 0.84507 1.00000
Ru3 Ru 0.42443 0.94250 0.65493 1.00000
Ru4 Ru 0.07557 0.94250 0.15493 1.00000
Br1 Br 0.41749 0.38882 0.18188 1.00000
Br2 Br 0.08251 0.38882 0.68188 1.00000
Br3 Br 0.58251 0.61118 0.81812 1.00000
Br4 Br 0.91749 0.61118 0.31812 1.00000
Br5 Br 0.61423 0.52644 0.17791 1.00000
Br6 Br 0.88577 0.52644 0.67791 1.00000
Br7 Br 0.38577 0.47356 0.82209 1.00000
Br8 Br 0.11423 0.47356 0.32209 1.00000
Br9 Br 0.70371 0.19504 0.11770 1.00000
Br10 Br 0.79629 0.19504 0.61770 1.00000
Br11 Br 0.29629 0.80496 0.88230 1.00000
Br12 Br 0.20371 0.80496 0.38230 1.00000
Br13 Br 0.77946 0.29022 0.32598 1.00000
Br14 Br 0.72054 0.29022 0.82598 1.00000
Br15 Br 0.22054 0.70978 0.67402 1.00000
Br16 Br 0.27946 0.70978 0.17402 1.00000
Br17 Br 0.75495 0.88047 0.53362 1.00000
Br18 Br 0.74505 0.88047 0.03362 1.00000
Br19 Br 0.24505 0.11953 0.46638 1.00000
Br20 Br 0.25495 0.11953 0.96638 1.00000
Br21 Br 0.69786 0.72194 0.36466 1.00000
Br22 Br 0.80214 0.72194 0.86466 1.00000
Br23 Br 0.30214 0.27806 0.63534 1.00000
Br24 Br 0.19786 0.27806 0.13534 1.00000
Br25 Br 0.47449 0.69279 0.35833 1.00000
Br26 Br 0.02551 0.69279 0.85833 1.00000
Br27 Br 0.52551 0.30721 0.64167 1.00000
Br28 Br 0.97449 0.30721 0.14167 1.00000
Br29 Br 0.46888 0.09596 0.11158 1.00000
Br30 Br 0.03112 0.09596 0.61158 1.00000
Br31 Br 0.53112 0.90404 0.88842 1.00000
Br32 Br 0.96888 0.90404 0.38842 1.00000
