Al4(BiS4)3
Alexandria ALEXAlex-ID: agm005234579 · Space group: Ccce (#68)
Basic Information
Formula
Al4(BiS4)3
Alex-ID
agm005234579
Elements
3
Sites
76
Space group
Ccce (#68)
Crystal system
orthorhombic
Volume
2,086.70
ų
Cell a
7.2878
Å
Cell b
7.2878
Å
Cell c
39.3135
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.04
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Al4(BiS4)3
Al
16.00 · 21.1%
Bi
12.00 · 15.8%
S
48.00 · 63.2%
Energy & Stability
Energy above hull
0.1983
eV/atom
Formation energy
-0.9120
eV/atom
Corrected total energy
-373.9315
eV
Raw total energy
-342.0854
eV
Electronic Structure
Indirect band gap
0.3395
eV
Direct band gap
0.3395
eV
DOS at Fermi level
1.4696
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B4C12_63_spg68
Decomposition
BiS12 Bi2S3 Al2S3
Computed at
2023-05-19 00:22:49.716883
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: agm005234579).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005234579
data_agm005234579
_cell_length_a 7.28780
_cell_length_b 7.28780
_cell_length_c 39.31352
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 92.04260
_cell_volume 2086.69607
_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
Al1 Al 0.00000 0.50000 0.41353 1.00000
Al2 Al 0.00000 0.50000 0.73611 1.00000
Al3 Al 0.00000 0.50000 0.49007 1.00000
Al4 Al 0.00000 0.50000 0.15869 1.00000
Al5 Al 0.00000 0.50000 0.91353 1.00000
Al6 Al 0.00000 0.50000 0.23611 1.00000
Al7 Al 0.50000 0.00000 0.00993 1.00000
Al8 Al 0.50000 0.00000 0.34131 1.00000
Al9 Al 0.50000 0.00000 0.58647 1.00000
Al10 Al 0.50000 0.00000 0.26389 1.00000
Al11 Al 0.50000 0.00000 0.76389 1.00000
Al12 Al 0.50000 0.00000 0.08647 1.00000
Al13 Al 0.00000 0.50000 0.65869 1.00000
Al14 Al 0.00000 0.50000 0.99007 1.00000
Al15 Al 0.50000 0.00000 0.50993 1.00000
Al16 Al 0.50000 0.00000 0.84131 1.00000
Bi1 Bi 0.50000 0.50000 0.71161 1.00000
Bi2 Bi 0.50000 0.50000 0.04129 1.00000
Bi3 Bi 0.50000 0.50000 0.36784 1.00000
Bi4 Bi 0.00000 0.00000 0.45871 1.00000
Bi5 Bi 0.00000 0.00000 0.78839 1.00000
Bi6 Bi 0.00000 0.00000 0.13216 1.00000
Bi7 Bi 0.50000 0.50000 0.63216 1.00000
Bi8 Bi 0.50000 0.50000 0.95871 1.00000
Bi9 Bi 0.50000 0.50000 0.28839 1.00000
Bi10 Bi 0.00000 0.00000 0.54129 1.00000
Bi11 Bi 0.00000 0.00000 0.86784 1.00000
Bi12 Bi 0.00000 0.00000 0.21161 1.00000
S1 S 0.82528 0.33331 0.45394 1.00000
S2 S 0.80265 0.32592 0.77112 1.00000
S3 S 0.80940 0.30431 0.13263 1.00000
S4 S 0.68271 0.79368 0.61097 1.00000
S5 S 0.70715 0.82786 0.97840 1.00000
S6 S 0.67536 0.84384 0.29943 1.00000
S7 S 0.33331 0.82528 0.54606 1.00000
S8 S 0.30431 0.80940 0.86737 1.00000
S9 S 0.32592 0.80265 0.22888 1.00000
S10 S 0.84384 0.67536 0.70057 1.00000
S11 S 0.82786 0.70715 0.02160 1.00000
S12 S 0.79368 0.68271 0.38903 1.00000
S13 S 0.31729 0.20632 0.61097 1.00000
S14 S 0.29285 0.17214 0.97840 1.00000
S15 S 0.32464 0.15616 0.29943 1.00000
S16 S 0.17472 0.66669 0.45394 1.00000
S17 S 0.19735 0.67408 0.77112 1.00000
S18 S 0.19060 0.69569 0.13263 1.00000
S19 S 0.80431 0.30940 0.63263 1.00000
S20 S 0.83331 0.32528 0.95394 1.00000
S21 S 0.82592 0.30265 0.27112 1.00000
S22 S 0.66669 0.17472 0.54606 1.00000
S23 S 0.69569 0.19060 0.86737 1.00000
S24 S 0.67408 0.19735 0.22888 1.00000
S25 S 0.69735 0.17408 0.72888 1.00000
S26 S 0.67472 0.16669 0.04606 1.00000
S27 S 0.69060 0.19569 0.36737 1.00000
S28 S 0.15616 0.32464 0.70057 1.00000
S29 S 0.17214 0.29285 0.02160 1.00000
S30 S 0.20632 0.31729 0.38903 1.00000
S31 S 0.67214 0.79285 0.47840 1.00000
S32 S 0.65616 0.82464 0.79943 1.00000
S33 S 0.70632 0.81729 0.11097 1.00000
S34 S 0.32786 0.20715 0.47840 1.00000
S35 S 0.34384 0.17536 0.79943 1.00000
S36 S 0.29368 0.18271 0.11097 1.00000
S37 S 0.19569 0.69060 0.63263 1.00000
S38 S 0.16669 0.67472 0.95394 1.00000
S39 S 0.17408 0.69735 0.27112 1.00000
S40 S 0.20715 0.32786 0.52160 1.00000
S41 S 0.18271 0.29368 0.88903 1.00000
S42 S 0.17536 0.34384 0.20057 1.00000
S43 S 0.79285 0.67214 0.52160 1.00000
S44 S 0.81729 0.70632 0.88903 1.00000
S45 S 0.82464 0.65616 0.20057 1.00000
S46 S 0.30265 0.82592 0.72888 1.00000
S47 S 0.32528 0.83331 0.04606 1.00000
S48 S 0.30940 0.80431 0.36737 1.00000
