Bi(W2Cl5)3
Alexandria ALEXAlex-ID: agm005248755 · Space group: C2/c (#15)
Basic Information
Formula
Bi(W2Cl5)3
Alex-ID
agm005248755
Elements
3
Sites
88
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
2,371.20
ų
Cell a
9.4038
Å
Cell b
9.4038
Å
Cell c
26.8414
Å
α angle
88.49
°
β angle
88.49
°
γ angle
91.45
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Bi(W2Cl5)3
Bi
4.00 · 4.5%
W
24.00 · 27.3%
Cl
60.00 · 68.2%
Energy & Stability
Energy above hull
0.0055
eV/atom
Formation energy
-1.1763
eV/atom
Corrected total energy
-505.1460
eV
Raw total energy
-505.1460
eV
Electronic Structure
Indirect band gap
2.0212
eV
Direct band gap
2.0441
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0003
μB
Additional Information
Prototype ID
AB6C15_10_spg15
Decomposition
WCl2 BiCl3
Computed at
2023-04-28 14:54:41.038762
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: agm005248755).
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 agm005248755
data_agm005248755
_cell_length_a 9.40383
_cell_length_b 9.40383
_cell_length_c 26.84143
_cell_angle_alpha 88.49261
_cell_angle_beta 88.49261
_cell_angle_gamma 91.44681
_cell_volume 2371.19963
_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
Bi1 Bi 0.23432 0.33288 0.60835 1.00000
Bi2 Bi 0.33288 0.23432 0.10835 1.00000
Bi3 Bi 0.76568 0.66712 0.39165 1.00000
Bi4 Bi 0.66712 0.76568 0.89165 1.00000
W1 W 0.24345 0.17980 0.30186 1.00000
W2 W 0.32413 0.20289 0.43631 1.00000
W3 W 0.55437 0.69700 0.64698 1.00000
W4 W 0.91917 0.87892 0.11402 1.00000
W5 W 0.82020 0.75655 0.19814 1.00000
W6 W 0.12108 0.08083 0.38598 1.00000
W7 W 0.20289 0.32413 0.93631 1.00000
W8 W 0.75655 0.82020 0.69814 1.00000
W9 W 0.69700 0.55437 0.14698 1.00000
W10 W 0.17691 0.35566 0.37288 1.00000
W11 W 0.67587 0.79711 0.56369 1.00000
W12 W 0.08083 0.12108 0.88598 1.00000
W13 W 0.97366 0.61114 0.13509 1.00000
W14 W 0.38886 0.02634 0.36491 1.00000
W15 W 0.44563 0.30300 0.35302 1.00000
W16 W 0.02634 0.38886 0.86491 1.00000
W17 W 0.35566 0.17691 0.87288 1.00000
W18 W 0.17980 0.24345 0.80186 1.00000
W19 W 0.79711 0.67587 0.06369 1.00000
W20 W 0.30300 0.44563 0.85302 1.00000
W21 W 0.61114 0.97366 0.63509 1.00000
W22 W 0.82309 0.64434 0.62712 1.00000
W23 W 0.87892 0.91917 0.61402 1.00000
W24 W 0.64434 0.82309 0.12712 1.00000
Cl1 Cl 0.79160 0.61008 0.97505 1.00000
Cl2 Cl 0.98823 0.22960 0.32489 1.00000
Cl3 Cl 0.38992 0.20840 0.52495 1.00000
Cl4 Cl 0.01177 0.77040 0.67511 1.00000
Cl5 Cl 0.06017 0.73157 0.05525 1.00000
Cl6 Cl 0.15961 0.18831 0.71373 1.00000
Cl7 Cl 0.20840 0.38992 0.02495 1.00000
Cl8 Cl 0.37381 0.46401 0.42138 1.00000
Cl9 Cl 0.90742 0.93700 0.41404 1.00000
Cl10 Cl 0.49237 0.20397 0.64635 1.00000
Cl11 Cl 0.76489 0.46786 0.45664 1.00000
Cl12 Cl 0.13033 0.50321 0.78634 1.00000
Cl13 Cl 0.57804 0.14972 0.41244 1.00000
Cl14 Cl 0.91983 0.18856 0.81739 1.00000
Cl15 Cl 0.84039 0.81169 0.28627 1.00000
Cl16 Cl 0.42196 0.85028 0.58756 1.00000
Cl17 Cl 0.18856 0.91983 0.31739 1.00000
Cl18 Cl 0.66159 0.45589 0.32886 1.00000
Cl19 Cl 0.20397 0.49237 0.14635 1.00000
Cl20 Cl 0.62619 0.53599 0.57862 1.00000
Cl21 Cl 0.44222 0.29996 0.79303 1.00000
Cl22 Cl 0.14972 0.57804 0.91244 1.00000
Cl23 Cl 0.22960 0.98823 0.82489 1.00000
Cl24 Cl 0.81144 0.08017 0.68261 1.00000
Cl25 Cl 0.18831 0.15961 0.21373 1.00000
Cl26 Cl 0.55778 0.70004 0.20697 1.00000
Cl27 Cl 0.45589 0.66159 0.82886 1.00000
Cl28 Cl 0.93983 0.26843 0.94475 1.00000
Cl29 Cl 0.93201 0.74425 0.54733 1.00000
Cl30 Cl 0.79603 0.50763 0.85365 1.00000
Cl31 Cl 0.61008 0.79160 0.47505 1.00000
Cl32 Cl 0.53599 0.62619 0.07862 1.00000
Cl33 Cl 0.04731 0.58671 0.37259 1.00000
Cl34 Cl 0.29996 0.44222 0.29303 1.00000
Cl35 Cl 0.58671 0.04731 0.87259 1.00000
Cl36 Cl 0.23511 0.53214 0.54336 1.00000
Cl37 Cl 0.70004 0.55778 0.70697 1.00000
Cl38 Cl 0.50763 0.79603 0.35365 1.00000
Cl39 Cl 0.09258 0.06300 0.58596 1.00000
Cl40 Cl 0.46401 0.37381 0.92138 1.00000
Cl41 Cl 0.93700 0.90742 0.91404 1.00000
Cl42 Cl 0.73157 0.06017 0.55525 1.00000
Cl43 Cl 0.77040 0.01177 0.17511 1.00000
Cl44 Cl 0.53214 0.23511 0.04336 1.00000
Cl45 Cl 0.85028 0.42196 0.08756 1.00000
Cl46 Cl 0.41329 0.95269 0.12741 1.00000
Cl47 Cl 0.26843 0.93983 0.44475 1.00000
Cl48 Cl 0.08017 0.81144 0.18261 1.00000
Cl49 Cl 0.06799 0.25575 0.45267 1.00000
Cl50 Cl 0.06300 0.09258 0.08596 1.00000
Cl51 Cl 0.49679 0.86967 0.71366 1.00000
Cl52 Cl 0.81169 0.84039 0.78627 1.00000
Cl53 Cl 0.50321 0.13033 0.28634 1.00000
Cl54 Cl 0.33841 0.54411 0.67114 1.00000
Cl55 Cl 0.95269 0.41329 0.62741 1.00000
Cl56 Cl 0.54411 0.33841 0.17114 1.00000
Cl57 Cl 0.86967 0.49679 0.21366 1.00000
Cl58 Cl 0.25575 0.06799 0.95267 1.00000
Cl59 Cl 0.74425 0.93201 0.04733 1.00000
Cl60 Cl 0.46786 0.76489 0.95664 1.00000
