CsSc3(Br3O)2
Alexandria ALEXAlex-ID: agm071522898 · Space group: P4_332 (#212)
Basic Information
Formula
CsSc3(Br3O)2
Alex-ID
agm071522898
Elements
4
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,432.58
ų
Cell a
11.2730
Å
Cell b
11.2730
Å
Cell c
11.2730
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsSc3(Br3O)2
Cs
4.00 · 8.3%
Sc
12.00 · 25.0%
Br
24.00 · 50.0%
O
8.00 · 16.7%
Energy & Stability
Energy above hull
0.1202
eV/atom
Formation energy
-2.2803
eV/atom
Corrected total energy
-268.6730
eV
Raw total energy
-263.0547
eV
Electronic Structure
Indirect band gap
2.6629
eV
Direct band gap
2.6629
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D6_634_spg212
Decomposition
Cs3Sc2Br9 ScBrO ScBr3
Computed at
2024-09-10 09:44:42.457605
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: agm071522898).
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 agm071522898
data_agm071522898
_cell_length_a 11.27301
_cell_length_b 11.27301
_cell_length_c 11.27301
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1432.58395
_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
Cs1 Cs 0.12500 0.12500 0.12500 1.00000
Cs2 Cs 0.37500 0.87500 0.62500 1.00000
Cs3 Cs 0.87500 0.62500 0.37500 1.00000
Cs4 Cs 0.62500 0.37500 0.87500 1.00000
Sc1 Sc 0.12500 0.46565 0.78435 1.00000
Sc2 Sc 0.37500 0.53435 0.28435 1.00000
Sc3 Sc 0.87500 0.96565 0.71565 1.00000
Sc4 Sc 0.62500 0.03435 0.21565 1.00000
Sc5 Sc 0.78435 0.12500 0.46565 1.00000
Sc6 Sc 0.28435 0.37500 0.53435 1.00000
Sc7 Sc 0.71565 0.87500 0.96565 1.00000
Sc8 Sc 0.21565 0.62500 0.03435 1.00000
Sc9 Sc 0.46565 0.78435 0.12500 1.00000
Sc10 Sc 0.53435 0.28435 0.37500 1.00000
Sc11 Sc 0.96565 0.71565 0.87500 1.00000
Sc12 Sc 0.03435 0.21565 0.62500 1.00000
Br1 Br 0.11225 0.05780 0.78093 1.00000
Br2 Br 0.38775 0.94220 0.28093 1.00000
Br3 Br 0.88775 0.55780 0.71907 1.00000
Br4 Br 0.61225 0.44220 0.21907 1.00000
Br5 Br 0.78093 0.11225 0.05780 1.00000
Br6 Br 0.28093 0.38775 0.94220 1.00000
Br7 Br 0.71907 0.88775 0.55780 1.00000
Br8 Br 0.21907 0.61225 0.44220 1.00000
Br9 Br 0.05780 0.78093 0.11225 1.00000
Br10 Br 0.94220 0.28093 0.38775 1.00000
Br11 Br 0.55780 0.71907 0.88775 1.00000
Br12 Br 0.44220 0.21907 0.61225 1.00000
Br13 Br 0.30780 0.86225 0.96907 1.00000
Br14 Br 0.19220 0.13775 0.46907 1.00000
Br15 Br 0.80780 0.63775 0.03093 1.00000
Br16 Br 0.69220 0.36225 0.53093 1.00000
Br17 Br 0.36225 0.53093 0.69220 1.00000
Br18 Br 0.63775 0.03093 0.80780 1.00000
Br19 Br 0.13775 0.46907 0.19220 1.00000
Br20 Br 0.86225 0.96907 0.30780 1.00000
Br21 Br 0.03093 0.80780 0.63775 1.00000
Br22 Br 0.53093 0.69220 0.36225 1.00000
Br23 Br 0.96907 0.30780 0.86225 1.00000
Br24 Br 0.46907 0.19220 0.13775 1.00000
O1 O 0.38248 0.38248 0.38248 1.00000
O2 O 0.11752 0.61752 0.88248 1.00000
O3 O 0.61752 0.88248 0.11752 1.00000
O4 O 0.88248 0.11752 0.61752 1.00000
O5 O 0.63248 0.13248 0.36752 1.00000
O6 O 0.86752 0.86752 0.86752 1.00000
O7 O 0.13248 0.36752 0.63248 1.00000
O8 O 0.36752 0.63248 0.13248 1.00000
