W3(SBr)10
Alexandria ALEXAlex-ID: agm007992852 · Space group: P-1 (#2)
Basic Information
Formula
W3(SBr)10
Alex-ID
agm007992852
Elements
3
Sites
46
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,492.24
ų
Cell a
10.1408
Å
Cell b
10.1097
Å
Cell c
16.0940
Å
α angle
100.32
°
β angle
85.27
°
γ angle
113.17
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
W3(SBr)10
W
6.00 · 13.0%
S
20.00 · 43.5%
Br
20.00 · 43.5%
Energy & Stability
Energy above hull
0.0379
eV/atom
Formation energy
-0.6060
eV/atom
Corrected total energy
-221.6018
eV
Raw total energy
-208.3326
eV
Electronic Structure
Indirect band gap
1.4190
eV
Direct band gap
1.4236
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B10C10_0_spg2
Decomposition
SBr WBr6 WS2
Computed at
2025-02-19 00:45:27
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: agm007992852).
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 agm007992852
data_agm007992852
_cell_length_a 10.14083
_cell_length_b 10.10974
_cell_length_c 16.09402
_cell_angle_alpha 100.31808
_cell_angle_beta 85.26763
_cell_angle_gamma 113.16898
_cell_volume 1492.24220
_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
W1 W 0.74237 0.26594 0.69576 1.00000
W2 W 0.25767 0.73405 0.30422 1.00000
W3 W 0.52929 0.02144 0.73807 1.00000
W4 W 0.47072 0.97858 0.26193 1.00000
W5 W 0.74440 0.18969 0.84985 1.00000
W6 W 0.25560 0.81032 0.15013 1.00000
S1 S 0.77549 0.05398 0.71781 1.00000
S2 S 0.22451 0.94600 0.28219 1.00000
S3 S 0.48803 0.22014 0.69514 1.00000
S4 S 0.51202 0.77990 0.30485 1.00000
S5 S 0.55309 0.09586 0.59656 1.00000
S6 S 0.44692 0.90417 0.40344 1.00000
S7 S 0.49120 0.12742 0.88205 1.00000
S8 S 0.50882 0.87265 0.11794 1.00000
S9 S 0.55132 0.95310 0.87590 1.00000
S10 S 0.44867 0.04692 0.12411 1.00000
S11 S 0.75313 0.42603 0.82862 1.00000
S12 S 0.24686 0.57397 0.17136 1.00000
S13 S 0.94322 0.39739 0.79838 1.00000
S14 S 0.05679 0.60262 0.20162 1.00000
S15 S 0.94360 0.31423 0.58548 1.00000
S16 S 0.05638 0.68577 0.41450 1.00000
S17 S 0.46384 0.76620 0.65285 1.00000
S18 S 0.53616 0.23382 0.34716 1.00000
S19 S 0.90101 0.09404 0.91633 1.00000
S20 S 0.09894 0.90597 0.08370 1.00000
Br1 Br 0.78779 0.48938 0.61994 1.00000
Br2 Br 0.21225 0.51063 0.38005 1.00000
Br3 Br 0.85125 0.21235 0.45350 1.00000
Br4 Br 0.14871 0.78751 0.54649 1.00000
Br5 Br 0.08306 0.18513 0.59503 1.00000
Br6 Br 0.91691 0.81486 0.40497 1.00000
Br7 Br 0.24801 0.87616 0.73145 1.00000
Br8 Br 0.75202 0.12383 0.26852 1.00000
Br9 Br 0.45389 0.60843 0.74229 1.00000
Br10 Br 0.54609 0.39160 0.25772 1.00000
Br11 Br 0.64394 0.75745 0.56273 1.00000
Br12 Br 0.35610 0.24252 0.43733 1.00000
Br13 Br 0.80234 0.30498 0.00839 1.00000
Br14 Br 0.19765 0.69497 0.99162 1.00000
Br15 Br 0.13696 0.23392 0.88970 1.00000
Br16 Br 0.86299 0.76605 0.11033 1.00000
Br17 Br 0.88308 0.87294 0.84313 1.00000
Br18 Br 0.11692 0.12710 0.15687 1.00000
Br19 Br 0.43860 0.40754 0.85691 1.00000
Br20 Br 0.56138 0.59243 0.14307 1.00000
