CuSb2BrO3
Alexandria ALEXAlex-ID: agm006229014 · Space group: Cmc2_1 (#36)
Basic Information
Formula
CuSb2BrO3
Alex-ID
agm006229014
Elements
4
Sites
56
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
1,078.04
ų
Cell a
8.0204
Å
Cell b
8.0204
Å
Cell c
19.4091
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.29
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CuSb2BrO3
Cu
8.00 · 14.3%
Sb
16.00 · 28.6%
Br
8.00 · 14.3%
O
24.00 · 42.9%
Energy & Stability
Energy above hull
0.0409
eV/atom
Formation energy
-1.3045
eV/atom
Corrected total energy
-304.6693
eV
Raw total energy
-287.8143
eV
Electronic Structure
Indirect band gap
0.7215
eV
Direct band gap
0.7215
eV
DOS at Fermi level
-0.2795
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D3_9_spg36
Decomposition
Sb4Br2O5 CuBr Cu SbO2
Computed at
2024-10-24 10:49:04
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: agm006229014).
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 agm006229014
data_agm006229014
_cell_length_a 8.02037
_cell_length_b 8.02037
_cell_length_c 19.40911
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.29261
_cell_volume 1078.04491
_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
Cu1 Cu 0.77538 0.77209 0.28645 1.00000
Cu2 Cu 0.22791 0.22462 0.28645 1.00000
Cu3 Cu 0.77209 0.77538 0.78645 1.00000
Cu4 Cu 0.26071 0.73929 0.21635 1.00000
Cu5 Cu 0.75846 0.24154 0.29149 1.00000
Cu6 Cu 0.24154 0.75846 0.79149 1.00000
Cu7 Cu 0.22462 0.22791 0.78645 1.00000
Cu8 Cu 0.73929 0.26071 0.71635 1.00000
Sb1 Sb 0.43455 0.56545 0.58016 1.00000
Sb2 Sb 0.61155 0.92228 0.42330 1.00000
Sb3 Sb 0.38845 0.07772 0.92330 1.00000
Sb4 Sb 0.07591 0.92409 0.07820 1.00000
Sb5 Sb 0.07772 0.38845 0.42330 1.00000
Sb6 Sb 0.41322 0.58678 0.92485 1.00000
Sb7 Sb 0.10653 0.42954 0.08071 1.00000
Sb8 Sb 0.58678 0.41322 0.42485 1.00000
Sb9 Sb 0.56545 0.43455 0.08016 1.00000
Sb10 Sb 0.92409 0.07591 0.57820 1.00000
Sb11 Sb 0.92228 0.61155 0.92330 1.00000
Sb12 Sb 0.07629 0.92371 0.42206 1.00000
Sb13 Sb 0.92371 0.07629 0.92206 1.00000
Sb14 Sb 0.42954 0.10653 0.58071 1.00000
Sb15 Sb 0.57046 0.89347 0.08071 1.00000
Sb16 Sb 0.89347 0.57046 0.58071 1.00000
Br1 Br 0.08526 0.91474 0.72888 1.00000
Br2 Br 0.58265 0.41735 0.77693 1.00000
Br3 Br 0.42036 0.08185 0.25149 1.00000
Br4 Br 0.57964 0.91815 0.75149 1.00000
Br5 Br 0.91815 0.57964 0.25149 1.00000
Br6 Br 0.08185 0.42036 0.75149 1.00000
Br7 Br 0.91474 0.08526 0.22888 1.00000
Br8 Br 0.41735 0.58265 0.27693 1.00000
O1 O 0.04884 0.95116 0.52357 1.00000
O2 O 0.20089 0.16701 0.89527 1.00000
O3 O 0.29204 0.70796 0.10999 1.00000
O4 O 0.53610 0.83853 0.97850 1.00000
O5 O 0.19981 0.80019 0.89435 1.00000
O6 O 0.46390 0.16147 0.47850 1.00000
O7 O 0.16147 0.46390 0.97850 1.00000
O8 O 0.66173 0.71100 0.10318 1.00000
O9 O 0.04488 0.32586 0.52361 1.00000
O10 O 0.67414 0.95512 0.52361 1.00000
O11 O 0.80019 0.19981 0.39435 1.00000
O12 O 0.70796 0.29204 0.60999 1.00000
O13 O 0.71100 0.66173 0.60318 1.00000
O14 O 0.79911 0.83299 0.39527 1.00000
O15 O 0.28900 0.33827 0.10318 1.00000
O16 O 0.33827 0.28900 0.60318 1.00000
O17 O 0.95116 0.04884 0.02357 1.00000
O18 O 0.54016 0.45984 0.97708 1.00000
O19 O 0.95512 0.67414 0.02361 1.00000
O20 O 0.83853 0.53610 0.47850 1.00000
O21 O 0.32586 0.04488 0.02361 1.00000
O22 O 0.45984 0.54016 0.47708 1.00000
O23 O 0.83299 0.79911 0.89527 1.00000
O24 O 0.16701 0.20089 0.39527 1.00000
