KAl6As7(SCl3)8
Alexandria ALEXAlex-ID: agm011101062 · Space group: P1 (#1)
Basic Information
Formula
KAl6As7(SCl3)8
Alex-ID
agm011101062
Elements
5
Sites
46
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,503.26
ų
Cell a
11.1462
Å
Cell b
12.4869
Å
Cell c
13.6343
Å
α angle
101.03
°
β angle
111.40
°
γ angle
112.69
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KAl6As7(SCl3)8
K
1.00 · 2.2%
Al
6.00 · 13.0%
As
7.00 · 15.2%
S
8.00 · 17.4%
Cl
24.00 · 52.2%
Energy & Stability
Energy above hull
0.0136
eV/atom
Formation energy
-1.4511
eV/atom
Corrected total energy
-185.9870
eV
Raw total energy
-180.6793
eV
Electronic Structure
Indirect band gap
2.1422
eV
Direct band gap
2.1558
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB6C7D8E24_6_spg1
Decomposition
Al3As7(S4Cl7)2 KAlCl4 AlCl3
Computed at
2025-01-29 16:06:31
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: agm011101062).
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 agm011101062
data_agm011101062
_cell_length_a 11.14615
_cell_length_b 12.48688
_cell_length_c 13.63433
_cell_angle_alpha 101.03165
_cell_angle_beta 111.39806
_cell_angle_gamma 112.69473
_cell_volume 1503.26193
_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
K1 K 0.54362 0.03200 0.57152 1.00000
Al1 Al 0.67293 0.78323 0.65359 1.00000
Al2 Al 0.28520 0.19525 0.35994 1.00000
Al3 Al 0.24821 0.81284 0.95572 1.00000
Al4 Al 0.74480 0.18835 0.00206 1.00000
Al5 Al 0.91296 0.28368 0.58994 1.00000
Al6 Al 0.12048 0.73024 0.39692 1.00000
As1 As 0.28727 0.40946 0.15069 1.00000
As2 As 0.76122 0.59549 0.89523 1.00000
As3 As 0.14422 0.26155 0.85876 1.00000
As4 As 0.87314 0.76909 0.16622 1.00000
As5 As 0.51441 0.50093 0.01428 1.00000
As6 As 0.38425 0.20577 0.06040 1.00000
As7 As 0.58796 0.76002 0.93193 1.00000
S1 S 0.15698 0.19997 0.03381 1.00000
S2 S 0.83396 0.80520 0.97365 1.00000
S3 S 0.51040 0.41879 0.19009 1.00000
S4 S 0.50153 0.54300 0.84153 1.00000
S5 S 0.27658 0.47783 0.97521 1.00000
S6 S 0.81177 0.56774 0.06734 1.00000
S7 S 0.35298 0.24500 0.88993 1.00000
S8 S 0.62495 0.72652 0.11677 1.00000
Cl1 Cl 0.45341 0.91485 0.11080 1.00000
Cl2 Cl 0.56835 0.11539 0.83158 1.00000
Cl3 Cl 0.13275 0.28470 0.67200 1.00000
Cl4 Cl 0.89009 0.71169 0.33693 1.00000
Cl5 Cl 0.54923 0.75395 0.47927 1.00000
Cl6 Cl 0.43847 0.24497 0.53417 1.00000
Cl7 Cl 0.17692 0.93695 0.89355 1.00000
Cl8 Cl 0.78576 0.04496 0.04913 1.00000
Cl9 Cl 0.86517 0.30259 0.73117 1.00000
Cl10 Cl 0.20024 0.83117 0.30135 1.00000
Cl11 Cl 0.07483 0.68197 0.98111 1.00000
Cl12 Cl 0.94763 0.33711 0.02416 1.00000
Cl13 Cl 0.75439 0.09979 0.45941 1.00000
Cl14 Cl 0.24259 0.84873 0.57335 1.00000
Cl15 Cl 0.27025 0.69821 0.82939 1.00000
Cl16 Cl 0.68977 0.27543 0.12130 1.00000
Cl17 Cl 0.75203 0.65393 0.67827 1.00000
Cl18 Cl 0.29627 0.37093 0.33929 1.00000
Cl19 Cl 0.51237 0.75401 0.71970 1.00000
Cl20 Cl 0.35386 0.11949 0.24813 1.00000
Cl21 Cl 0.94926 0.43405 0.53687 1.00000
Cl22 Cl 0.09140 0.54851 0.35005 1.00000
Cl23 Cl 0.84014 0.97897 0.74683 1.00000
Cl24 Cl 0.06097 0.07369 0.31864 1.00000
