Al6Sb7Au(SeBr3)8
Alexandria ALEXAlex-ID: agm011102003 · Space group: P1 (#1)
Basic Information
Formula
Al6Sb7Au(SeBr3)8
Alex-ID
agm011102003
Elements
5
Sites
46
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,689.33
ų
Cell a
11.7753
Å
Cell b
13.4535
Å
Cell c
13.6563
Å
α angle
111.39
°
β angle
114.84
°
γ angle
99.78
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Al6Sb7Au(SeBr3)8
Al
6.00 · 13.0%
Sb
7.00 · 15.2%
Au
1.00 · 2.2%
Se
8.00 · 17.4%
Br
24.00 · 52.2%
Energy & Stability
Energy above hull
0.0039
eV/atom
Formation energy
-0.7606
eV/atom
Corrected total energy
-157.6707
eV
Raw total energy
-157.6707
eV
Electronic Structure
Indirect band gap
1.6874
eV
Direct band gap
1.7098
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB6C7D8E24_6_spg1
Decomposition
AuSe Al3Sb7(Se4Br7)2 AlBr3 SbBr3 Au
Computed at
2025-01-25 11:05:22
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: agm011102003).
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 agm011102003
data_agm011102003
_cell_length_a 11.77531
_cell_length_b 13.45351
_cell_length_c 13.65634
_cell_angle_alpha 111.38632
_cell_angle_beta 114.83628
_cell_angle_gamma 99.77800
_cell_volume 1689.32647
_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 0.25015 0.39573 0.15687 1.00000
Al2 Al 0.75291 0.60862 0.84474 1.00000
Al3 Al 0.09670 0.39956 0.69025 1.00000
Al4 Al 0.90385 0.60169 0.31103 1.00000
Al5 Al 0.31937 0.08835 0.37921 1.00000
Al6 Al 0.68059 0.91530 0.62259 1.00000
Sb1 Sb 0.25239 0.14701 0.88450 1.00000
Sb2 Sb 0.74844 0.85489 0.11695 1.00000
Sb3 Sb 0.49945 0.00031 0.00058 1.00000
Sb4 Sb 0.10843 0.81970 0.75373 1.00000
Sb5 Sb 0.88984 0.18209 0.24767 1.00000
Sb6 Sb 0.33884 0.94355 0.65578 1.00000
Sb7 Sb 0.65984 0.05615 0.34500 1.00000
Au1 Au 0.00256 0.50281 0.00139 1.00000
Se1 Se 0.33111 0.80008 0.75279 1.00000
Se2 Se 0.66611 0.19998 0.24781 1.00000
Se3 Se 0.10430 0.95136 0.64547 1.00000
Se4 Se 0.89510 0.05019 0.35589 1.00000
Se5 Se 0.25067 0.01016 0.98659 1.00000
Se6 Se 0.74863 0.99197 0.01483 1.00000
Se7 Se 0.52168 0.85836 0.12028 1.00000
Se8 Se 0.47893 0.14161 0.88122 1.00000
Br1 Br 0.12520 0.08667 0.22723 1.00000
Br2 Br 0.87604 0.91941 0.77545 1.00000
Br3 Br 0.28841 0.11773 0.54517 1.00000
Br4 Br 0.70840 0.88117 0.45425 1.00000
Br5 Br 0.05471 0.24024 0.98992 1.00000
Br6 Br 0.94760 0.76510 0.01116 1.00000
Br7 Br 0.50865 0.23574 0.43940 1.00000
Br8 Br 0.49317 0.76833 0.56646 1.00000
Br9 Br 0.27390 0.35698 0.80467 1.00000
Br10 Br 0.72792 0.64551 0.19679 1.00000
Br11 Br 0.24908 0.56259 0.12831 1.00000
Br12 Br 0.75596 0.44275 0.87486 1.00000
Br13 Br 0.28462 0.43697 0.34558 1.00000
Br14 Br 0.71839 0.56711 0.65592 1.00000
Br15 Br 0.13024 0.58868 0.81481 1.00000
Br16 Br 0.86880 0.41233 0.18572 1.00000
Br17 Br 0.88900 0.27128 0.62869 1.00000
Br18 Br 0.11258 0.72899 0.37316 1.00000
Br19 Br 0.34599 0.91559 0.29714 1.00000
Br20 Br 0.65279 0.08787 0.70096 1.00000
Br21 Br 0.10381 0.38984 0.51822 1.00000
Br22 Br 0.89583 0.61156 0.48269 1.00000
Br23 Br 0.43347 0.35857 0.14041 1.00000
Br24 Br 0.56857 0.64412 0.86035 1.00000
