Sb8Cl2O11
Alexandria ALEXAlex-ID: agm005270126 · Space group: P-1 (#2)
Basic Information
Formula
Sb8Cl2O11
Alex-ID
agm005270126
Elements
3
Sites
84
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,625.18
ų
Cell a
10.7927
Å
Cell b
11.4930
Å
Cell c
14.2889
Å
α angle
78.21
°
β angle
75.63
°
γ angle
72.99
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sb8Cl2O11
Sb
32.00 · 38.1%
Cl
8.00 · 9.5%
O
44.00 · 52.4%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.7233
eV/atom
Corrected total energy
-504.8616
eV
Raw total energy
-473.9609
eV
Electronic Structure
Indirect band gap
2.8918
eV
Direct band gap
2.9268
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B8C11_5_spg2
Decomposition
Sb8Cl2O11
Computed at
2023-05-01 19:12:25.360844
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: agm005270126).
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 agm005270126
data_agm005270126
_cell_length_a 10.79267
_cell_length_b 11.49300
_cell_length_c 14.28885
_cell_angle_alpha 78.21441
_cell_angle_beta 75.63141
_cell_angle_gamma 72.99062
_cell_volume 1625.17858
_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
Sb1 Sb 0.35949 0.88741 0.72817 1.00000
Sb2 Sb 0.29357 0.63033 0.38739 1.00000
Sb3 Sb 0.99251 0.37947 0.81292 1.00000
Sb4 Sb 0.30721 0.86381 0.13130 1.00000
Sb5 Sb 0.84121 0.85200 0.68280 1.00000
Sb6 Sb 0.30952 0.12765 0.85581 1.00000
Sb7 Sb 0.27260 0.37803 0.63552 1.00000
Sb8 Sb 0.36837 0.65047 0.97390 1.00000
Sb9 Sb 0.01745 0.61468 0.55721 1.00000
Sb10 Sb 0.69279 0.13619 0.86870 1.00000
Sb11 Sb 0.17467 0.90617 0.56102 1.00000
Sb12 Sb 0.84419 0.58069 0.96844 1.00000
Sb13 Sb 0.15581 0.41931 0.03156 1.00000
Sb14 Sb 0.01432 0.10243 0.06570 1.00000
Sb15 Sb 0.96944 0.14708 0.69090 1.00000
Sb16 Sb 0.66326 0.85865 0.50664 1.00000
Sb17 Sb 0.66838 0.59649 0.75640 1.00000
Sb18 Sb 0.00749 0.62053 0.18708 1.00000
Sb19 Sb 0.98568 0.89757 0.93430 1.00000
Sb20 Sb 0.33674 0.14135 0.49336 1.00000
Sb21 Sb 0.69048 0.87235 0.14419 1.00000
Sb22 Sb 0.70643 0.36967 0.61261 1.00000
Sb23 Sb 0.63163 0.34953 0.02610 1.00000
Sb24 Sb 0.98255 0.38532 0.44279 1.00000
Sb25 Sb 0.18852 0.66062 0.80274 1.00000
Sb26 Sb 0.72740 0.62197 0.36448 1.00000
Sb27 Sb 0.03056 0.85292 0.30910 1.00000
Sb28 Sb 0.33162 0.40351 0.24360 1.00000
Sb29 Sb 0.82533 0.09383 0.43898 1.00000
Sb30 Sb 0.81148 0.33938 0.19726 1.00000
Sb31 Sb 0.64051 0.11259 0.27183 1.00000
Sb32 Sb 0.15879 0.14800 0.31720 1.00000
Cl1 Cl 0.52423 0.81777 0.91282 1.00000
Cl2 Cl 0.49872 0.88757 0.35848 1.00000
Cl3 Cl 0.50128 0.11243 0.64152 1.00000
Cl4 Cl 0.49611 0.64298 0.16507 1.00000
Cl5 Cl 0.48535 0.37354 0.39487 1.00000
Cl6 Cl 0.50389 0.35702 0.83493 1.00000
Cl7 Cl 0.47577 0.18223 0.08718 1.00000
Cl8 Cl 0.51465 0.62646 0.60513 1.00000
O1 O 0.21211 0.27083 0.57042 1.00000
O2 O 0.99005 0.24405 0.13704 1.00000
O3 O 0.78834 0.17672 0.29773 1.00000
O4 O 0.23625 0.01235 0.80975 1.00000
O5 O 0.76375 0.98765 0.19025 1.00000
O6 O 0.22002 0.53958 0.31801 1.00000
O7 O 0.18492 0.09016 0.45583 1.00000
O8 O 0.98158 0.26135 0.36082 1.00000
O9 O 0.21562 0.57228 0.96223 1.00000
O10 O 0.81933 0.86614 0.01730 1.00000
O11 O 0.77998 0.46042 0.68199 1.00000
O12 O 0.79751 0.71734 0.21199 1.00000
O13 O 0.90412 0.27030 0.56994 1.00000
O14 O 0.00995 0.75595 0.86296 1.00000
O15 O 0.97352 0.52856 0.08915 1.00000
O16 O 0.78438 0.42772 0.03777 1.00000
O17 O 0.00820 0.99964 0.37606 1.00000
O18 O 0.78789 0.72917 0.42958 1.00000
O19 O 0.92349 0.53080 0.31261 1.00000
O20 O 0.25107 0.27478 0.33410 1.00000
O21 O 0.76884 0.19800 0.72869 1.00000
O22 O 0.74893 0.72522 0.66590 1.00000
O23 O 0.69476 0.25882 0.15004 1.00000
O24 O 0.10788 0.97298 0.16003 1.00000
O25 O 0.24153 0.76725 0.06051 1.00000
O26 O 0.23116 0.80200 0.27131 1.00000
O27 O 0.09588 0.72970 0.43006 1.00000
O28 O 0.20249 0.28266 0.78801 1.00000
O29 O 0.78397 0.45970 0.47109 1.00000
O30 O 0.99180 0.00036 0.62394 1.00000
O31 O 0.21166 0.82328 0.70227 1.00000
O32 O 0.30524 0.74118 0.84996 1.00000
O33 O 0.07651 0.46920 0.68739 1.00000
O34 O 0.17901 0.45582 0.16618 1.00000
O35 O 0.75847 0.23275 0.93949 1.00000
O36 O 0.81508 0.90984 0.54417 1.00000
O37 O 0.82099 0.54418 0.83382 1.00000
O38 O 0.71257 0.00042 0.40004 1.00000
O39 O 0.28743 0.99958 0.59996 1.00000
O40 O 0.01842 0.73865 0.63918 1.00000
O41 O 0.02648 0.47144 0.91085 1.00000
O42 O 0.18067 0.13386 0.98270 1.00000
O43 O 0.21603 0.54030 0.52891 1.00000
O44 O 0.89212 0.02702 0.83997 1.00000
