SbSeCl7O
Alexandria ALEXAlex-ID: agm005245646 · Space group: P2_1/c (#14)
Basic Information
Formula
SbSeCl7O
Alex-ID
agm005245646
Elements
4
Sites
80
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,637.42
ų
Cell a
15.4253
Å
Cell b
13.2771
Å
Cell c
13.5183
Å
α angle
72.29
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SbSeCl7O
Sb
8.00 · 10.0%
Se
8.00 · 10.0%
Cl
56.00 · 70.0%
O
8.00 · 10.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.0997
eV/atom
Corrected total energy
-258.7649
eV
Raw total energy
-253.1466
eV
Electronic Structure
Indirect band gap
1.9429
eV
Direct band gap
1.9429
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD7_14_spg14
Decomposition
SbSeCl7O
Computed at
2023-04-21 06:58:28.484356
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: agm005245646).
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 agm005245646
data_agm005245646
_cell_length_a 15.42529
_cell_length_b 13.27709
_cell_length_c 13.51833
_cell_angle_alpha 72.29224
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2637.41875
_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 0.64060 0.25284 0.23493 1.00000
Sb2 Sb 0.60874 0.24755 0.73851 1.00000
Sb3 Sb 0.35940 0.74716 0.76507 1.00000
Sb4 Sb 0.39126 0.75245 0.26149 1.00000
Sb5 Sb 0.85940 0.75284 0.23493 1.00000
Sb6 Sb 0.14060 0.24716 0.76507 1.00000
Sb7 Sb 0.10874 0.25245 0.26149 1.00000
Sb8 Sb 0.89126 0.74755 0.73851 1.00000
Se1 Se 0.00083 0.23671 0.95788 1.00000
Se2 Se 0.74776 0.27038 0.54209 1.00000
Se3 Se 0.24776 0.22962 0.45791 1.00000
Se4 Se 0.99917 0.76329 0.04212 1.00000
Se5 Se 0.75224 0.77038 0.54209 1.00000
Se6 Se 0.50083 0.26329 0.04212 1.00000
Se7 Se 0.49917 0.73671 0.95788 1.00000
Se8 Se 0.25224 0.72962 0.45791 1.00000
Cl1 Cl 0.39927 0.86962 0.36948 1.00000
Cl2 Cl 0.70365 0.12458 0.85216 1.00000
Cl3 Cl 0.65039 0.12989 0.13343 1.00000
Cl4 Cl 0.45216 0.86933 0.64651 1.00000
Cl5 Cl 0.40837 0.13747 0.11266 1.00000
Cl6 Cl 0.95216 0.63067 0.35349 1.00000
Cl7 Cl 0.66460 0.90083 0.46947 1.00000
Cl8 Cl 0.34320 0.35349 0.39301 1.00000
Cl9 Cl 0.47365 0.62517 0.38859 1.00000
Cl10 Cl 0.23257 0.81475 0.66695 1.00000
Cl11 Cl 0.79635 0.62458 0.85216 1.00000
Cl12 Cl 0.52635 0.37483 0.61141 1.00000
Cl13 Cl 0.16460 0.59917 0.53053 1.00000
Cl14 Cl 0.72134 0.37805 0.10352 1.00000
Cl15 Cl 0.60073 0.13038 0.63052 1.00000
Cl16 Cl 0.59034 0.61094 0.03213 1.00000
Cl17 Cl 0.84320 0.14651 0.60699 1.00000
Cl18 Cl 0.90966 0.11094 0.03213 1.00000
Cl19 Cl 0.27866 0.62195 0.89648 1.00000
Cl20 Cl 0.36239 0.62646 0.17226 1.00000
Cl21 Cl 0.59163 0.86253 0.88734 1.00000
Cl22 Cl 0.54784 0.13067 0.35349 1.00000
Cl23 Cl 0.13761 0.12646 0.17226 1.00000
Cl24 Cl 0.10073 0.36962 0.36948 1.00000
Cl25 Cl 0.84961 0.62989 0.13343 1.00000
Cl26 Cl 0.86239 0.87354 0.82774 1.00000
Cl27 Cl 0.65680 0.64651 0.60699 1.00000
Cl28 Cl 0.20365 0.37542 0.14784 1.00000
Cl29 Cl 0.83540 0.40083 0.46947 1.00000
Cl30 Cl 0.76743 0.18525 0.33305 1.00000
Cl31 Cl 0.04784 0.36933 0.64651 1.00000
Cl32 Cl 0.63761 0.37354 0.82774 1.00000
Cl33 Cl 0.40966 0.38906 0.96787 1.00000
Cl34 Cl 0.77866 0.87805 0.10352 1.00000
Cl35 Cl 0.26743 0.31475 0.66695 1.00000
Cl36 Cl 0.61003 0.38293 0.31815 1.00000
Cl37 Cl 0.09163 0.63747 0.11266 1.00000
Cl38 Cl 0.29635 0.87542 0.14784 1.00000
Cl39 Cl 0.09034 0.88906 0.96787 1.00000
Cl40 Cl 0.34961 0.87011 0.86657 1.00000
Cl41 Cl 0.15039 0.37011 0.86657 1.00000
Cl42 Cl 0.02635 0.12517 0.38859 1.00000
Cl43 Cl 0.48360 0.17327 0.83668 1.00000
Cl44 Cl 0.97365 0.87483 0.61141 1.00000
Cl45 Cl 0.33540 0.09917 0.53053 1.00000
Cl46 Cl 0.73257 0.68525 0.33305 1.00000
Cl47 Cl 0.22134 0.12195 0.89648 1.00000
Cl48 Cl 0.88997 0.88293 0.31815 1.00000
Cl49 Cl 0.51640 0.82673 0.16332 1.00000
Cl50 Cl 0.01640 0.67327 0.83668 1.00000
Cl51 Cl 0.38997 0.61707 0.68185 1.00000
Cl52 Cl 0.98360 0.32673 0.16332 1.00000
Cl53 Cl 0.89927 0.63038 0.63052 1.00000
Cl54 Cl 0.11003 0.11707 0.68185 1.00000
Cl55 Cl 0.15680 0.85349 0.39301 1.00000
Cl56 Cl 0.90837 0.36253 0.88734 1.00000
O1 O 0.72113 0.31257 0.64652 1.00000
O2 O 0.77887 0.81257 0.64652 1.00000
O3 O 0.47283 0.68851 0.85702 1.00000
O4 O 0.22113 0.18743 0.35348 1.00000
O5 O 0.52717 0.31149 0.14298 1.00000
O6 O 0.27887 0.68743 0.35348 1.00000
O7 O 0.97283 0.81149 0.14298 1.00000
O8 O 0.02717 0.18851 0.85702 1.00000
