Te7W3Br7
Alexandria ALEXAlex-ID: agm008084841 · Space group: Pbcm (#57)
Basic Information
Formula
Te7W3Br7
Alex-ID
agm008084841
Elements
3
Sites
68
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
2,388.19
ų
Cell a
11.0164
Å
Cell b
14.6535
Å
Cell c
14.7940
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Te7W3Br7
Te
28.00 · 41.2%
W
12.00 · 17.6%
Br
28.00 · 41.2%
Energy & Stability
Energy above hull
0.0456
eV/atom
Formation energy
-0.2572
eV/atom
Corrected total energy
-307.7319
eV
Raw total energy
-307.7319
eV
Electronic Structure
Indirect band gap
0.0582
eV
Direct band gap
0.0661
eV
DOS at Fermi level
23.9100
Total magnetisation
-0.0003
μB
Additional Information
Prototype ID
A3B7C7_1_spg57
Decomposition
Te10W3Br10 WBr2 Te2W
Computed at
2024-08-26 11:17:30.657172
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: agm008084841).
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 agm008084841
data_agm008084841
_cell_length_a 11.01644
_cell_length_b 14.65350
_cell_length_c 14.79404
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2388.19424
_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 0.08821 0.42362 0.84449 1.00000
Te2 Te 0.00097 0.11527 0.67376 1.00000
Te3 Te 0.25000 0.99911 0.43200 1.00000
Te4 Te 0.25000 0.13113 0.15488 1.00000
Te5 Te 0.75000 0.29374 0.32853 1.00000
Te6 Te 0.50097 0.38473 0.67376 1.00000
Te7 Te 0.00097 0.61527 0.32624 1.00000
Te8 Te 0.25000 0.20626 0.32853 1.00000
Te9 Te 0.58821 0.57638 0.15551 1.00000
Te10 Te 0.91179 0.57638 0.15551 1.00000
Te11 Te 0.91179 0.07638 0.84449 1.00000
Te12 Te 0.08821 0.92362 0.15551 1.00000
Te13 Te 0.25000 0.49911 0.56800 1.00000
Te14 Te 0.41179 0.42362 0.84449 1.00000
Te15 Te 0.75000 0.50089 0.43200 1.00000
Te16 Te 0.25000 0.63113 0.84512 1.00000
Te17 Te 0.75000 0.00089 0.56800 1.00000
Te18 Te 0.58821 0.07638 0.84449 1.00000
Te19 Te 0.75000 0.79374 0.67147 1.00000
Te20 Te 0.99903 0.88473 0.32624 1.00000
Te21 Te 0.49903 0.61527 0.32624 1.00000
Te22 Te 0.75000 0.36887 0.15488 1.00000
Te23 Te 0.49903 0.11527 0.67376 1.00000
Te24 Te 0.75000 0.86887 0.84512 1.00000
Te25 Te 0.41179 0.92362 0.15551 1.00000
Te26 Te 0.50097 0.88473 0.32624 1.00000
Te27 Te 0.99903 0.38473 0.67376 1.00000
Te28 Te 0.25000 0.70626 0.67147 1.00000
W1 W 0.89429 0.44478 0.28853 1.00000
W2 W 0.25000 0.37934 0.70947 1.00000
W3 W 0.25000 0.87934 0.29053 1.00000
W4 W 0.10571 0.55522 0.71147 1.00000
W5 W 0.10571 0.05522 0.28853 1.00000
W6 W 0.89429 0.94478 0.71147 1.00000
W7 W 0.60571 0.44478 0.28853 1.00000
W8 W 0.39429 0.05522 0.28853 1.00000
W9 W 0.75000 0.62066 0.29053 1.00000
W10 W 0.39429 0.55522 0.71147 1.00000
W11 W 0.75000 0.12066 0.70947 1.00000
W12 W 0.60571 0.94478 0.71147 1.00000
Br1 Br 0.25000 0.72127 0.20706 1.00000
Br2 Br 0.92778 0.12653 0.20232 1.00000
Br3 Br 0.02598 0.88337 0.57651 1.00000
Br4 Br 0.57222 0.12653 0.20232 1.00000
Br5 Br 0.07222 0.87347 0.79768 1.00000
Br6 Br 0.75000 0.50138 0.99892 1.00000
Br7 Br 0.97402 0.61663 0.57651 1.00000
Br8 Br 0.42778 0.87347 0.79768 1.00000
Br9 Br 0.25000 0.76018 0.42648 1.00000
Br10 Br 0.42778 0.37347 0.20232 1.00000
Br11 Br 0.52598 0.61663 0.57651 1.00000
Br12 Br 0.25000 0.26018 0.57352 1.00000
Br13 Br 0.52598 0.11663 0.42349 1.00000
Br14 Br 0.75000 0.73982 0.42648 1.00000
Br15 Br 0.92778 0.62653 0.79768 1.00000
Br16 Br 0.02598 0.38337 0.42349 1.00000
Br17 Br 0.75000 0.27873 0.79294 1.00000
Br18 Br 0.75000 0.23982 0.57352 1.00000
Br19 Br 0.97402 0.11663 0.42349 1.00000
Br20 Br 0.47402 0.38337 0.42349 1.00000
Br21 Br 0.57222 0.62653 0.79768 1.00000
Br22 Br 0.25000 0.99862 0.99892 1.00000
Br23 Br 0.25000 0.49862 0.00108 1.00000
Br24 Br 0.07222 0.37347 0.20232 1.00000
Br25 Br 0.75000 0.00138 0.00108 1.00000
Br26 Br 0.47402 0.88337 0.57651 1.00000
Br27 Br 0.25000 0.22127 0.79294 1.00000
Br28 Br 0.75000 0.77873 0.20706 1.00000
