KAl6Sb7(TeBr3)8
Alexandria ALEXAlex-ID: agm011100512 · Space group: P-1 (#2)
Basic Information
Formula
KAl6Sb7(TeBr3)8
Alex-ID
agm011100512
Elements
5
Sites
92
Space group
P-1 (#2)
Crystal system
triclinic
Volume
3,576.97
ų
Cell a
13.5659
Å
Cell b
13.7772
Å
Cell c
20.1368
Å
α angle
90.68
°
β angle
97.80
°
γ angle
106.14
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KAl6Sb7(TeBr3)8
K
2.00 · 2.2%
Al
12.00 · 13.0%
Sb
14.00 · 15.2%
Te
16.00 · 17.4%
Br
48.00 · 52.2%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.7978
eV/atom
Corrected total energy
-308.8304
eV
Raw total energy
-308.8304
eV
Electronic Structure
Indirect band gap
1.5051
eV
Direct band gap
1.5101
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB6C7D8E24_3_spg2
Decomposition
KAl6Sb7(TeBr3)8
Computed at
2025-02-16 20:16:18.459049
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: agm011100512).
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 agm011100512
data_agm011100512
_cell_length_a 13.56592
_cell_length_b 13.77717
_cell_length_c 20.13679
_cell_angle_alpha 90.68009
_cell_angle_beta 97.80155
_cell_angle_gamma 106.13594
_cell_volume 3576.97205
_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 0.72873 0.25634 0.25484 1.00000
K2 K 0.27180 0.74380 0.74510 1.00000
Al1 Al 0.80774 0.67678 0.88192 1.00000
Al2 Al 0.19232 0.32314 0.11789 1.00000
Al3 Al 0.74889 0.95349 0.14999 1.00000
Al4 Al 0.25117 0.04634 0.85015 1.00000
Al5 Al 0.64694 0.33398 0.06710 1.00000
Al6 Al 0.35323 0.66615 0.93301 1.00000
Al7 Al 0.30125 0.17940 0.38224 1.00000
Al8 Al 0.69877 0.82065 0.61757 1.00000
Al9 Al 0.24462 0.45354 0.64799 1.00000
Al10 Al 0.75532 0.54657 0.35231 1.00000
Al11 Al 0.15570 0.84251 0.56856 1.00000
Al12 Al 0.84467 0.15779 0.43153 1.00000
Sb1 Sb 0.75038 0.24831 0.74992 1.00000
Sb2 Sb 0.24932 0.75143 0.24996 1.00000
Sb3 Sb 0.85960 0.00382 0.80261 1.00000
Sb4 Sb 0.14025 0.99603 0.19734 1.00000
Sb5 Sb 0.64529 0.49507 0.69787 1.00000
Sb6 Sb 0.35440 0.50476 0.30211 1.00000
Sb7 Sb 0.78983 0.18564 0.94940 1.00000
Sb8 Sb 0.21012 0.81443 0.05050 1.00000
Sb9 Sb 0.71148 0.31242 0.55051 1.00000
Sb10 Sb 0.28818 0.68755 0.44933 1.00000
Sb11 Sb 0.04538 0.29440 0.85788 1.00000
Sb12 Sb 0.95444 0.70551 0.14193 1.00000
Sb13 Sb 0.45559 0.20557 0.64203 1.00000
Sb14 Sb 0.54412 0.79425 0.35786 1.00000
Te1 Te 0.86824 0.36800 0.87948 1.00000
Te2 Te 0.13161 0.63198 0.12035 1.00000
Te3 Te 0.63086 0.13013 0.61931 1.00000
Te4 Te 0.36890 0.86977 0.38054 1.00000
Te5 Te 0.94747 0.18520 0.73241 1.00000
Te6 Te 0.05234 0.81452 0.26745 1.00000
Te7 Te 0.55472 0.31411 0.76752 1.00000
Te8 Te 0.44509 0.68557 0.23241 1.00000
Te9 Te 0.67608 0.06054 0.83121 1.00000
Te10 Te 0.32378 0.93933 0.16879 1.00000
Te11 Te 0.82667 0.43680 0.66911 1.00000
Te12 Te 0.17296 0.56304 0.33077 1.00000
Te13 Te 0.97424 0.11211 0.92711 1.00000
Te14 Te 0.02561 0.88786 0.07280 1.00000
Te15 Te 0.52808 0.38791 0.57331 1.00000
Te16 Te 0.47154 0.61199 0.42665 1.00000
Br1 Br 0.79174 0.83614 0.91270 1.00000
Br2 Br 0.20804 0.16363 0.08716 1.00000
Br3 Br 0.87804 0.67755 0.78303 1.00000
Br4 Br 0.12185 0.32250 0.21672 1.00000
Br5 Br 0.91766 0.63586 0.97067 1.00000
Br6 Br 0.08259 0.36426 0.02912 1.00000
Br7 Br 0.64662 0.55817 0.86701 1.00000
Br8 Br 0.35355 0.44153 0.13284 1.00000
Br9 Br 0.64172 0.98111 0.22613 1.00000
Br10 Br 0.35805 0.01877 0.77378 1.00000
Br11 Br 0.91516 0.05996 0.18493 1.00000
Br12 Br 0.08488 0.93984 0.81539 1.00000
Br13 Br 0.74646 0.78341 0.14964 1.00000
Br14 Br 0.25355 0.21642 0.85069 1.00000
Br15 Br 0.68414 0.99011 0.04291 1.00000
Br16 Br 0.31631 0.00971 0.95714 1.00000
Br17 Br 0.81518 0.32138 0.10191 1.00000
Br18 Br 0.18502 0.67877 0.89809 1.00000
Br19 Br 0.59896 0.25733 0.95566 1.00000
Br20 Br 0.40108 0.74300 0.04441 1.00000
Br21 Br 0.64466 0.49873 0.06777 1.00000
Br22 Br 0.35546 0.50139 0.93243 1.00000
Br23 Br 0.53480 0.23426 0.13238 1.00000
Br24 Br 0.46551 0.76576 0.86776 1.00000
Br25 Br 0.28509 0.33861 0.41326 1.00000
Br26 Br 0.71452 0.66121 0.58673 1.00000
Br27 Br 0.37377 0.18140 0.28400 1.00000
Br28 Br 0.62607 0.81901 0.71573 1.00000
Br29 Br 0.40915 0.13663 0.47120 1.00000
Br30 Br 0.59117 0.86365 0.52853 1.00000
Br31 Br 0.13998 0.06118 0.36553 1.00000
Br32 Br 0.86028 0.93844 0.63435 1.00000
Br33 Br 0.14030 0.47781 0.72705 1.00000
Br34 Br 0.85934 0.52238 0.27304 1.00000
Br35 Br 0.40954 0.56426 0.68109 1.00000
Br36 Br 0.59033 0.43595 0.31930 1.00000
Br37 Br 0.24673 0.28510 0.64568 1.00000
Br38 Br 0.75331 0.71503 0.35495 1.00000
Br39 Br 0.17515 0.49270 0.54290 1.00000
Br40 Br 0.82512 0.50717 0.45725 1.00000
Br41 Br 0.32970 0.84008 0.59410 1.00000
Br42 Br 0.67062 0.15992 0.40575 1.00000
Br43 Br 0.10004 0.76260 0.45811 1.00000
Br44 Br 0.89990 0.23801 0.54193 1.00000
Br45 Br 0.14362 0.00399 0.56911 1.00000
Br46 Br 0.85712 0.99645 0.43129 1.00000
Br47 Br 0.05919 0.73987 0.64040 1.00000
Br48 Br 0.94126 0.26044 0.35973 1.00000
