Ca3SbBr3
Alexandria ALEXAlex-ID: agm047294082 · Space group: I4_132 (#214)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_637_spg5
Ca5Sb3Br CaBr2
2024-11-05 09:04:23.506254
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm047294082).
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
@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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm047294082
data_agm047294082
_cell_length_a 10.69183
_cell_length_b 10.69183
_cell_length_c 10.69183
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 940.87916
_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
Ca1 Ca 0.24819 0.49639 0.49819 1.00000
Ca2 Ca 0.25181 0.00181 0.00361 1.00000
Ca3 Ca 0.49819 0.75000 0.00181 1.00000
Ca4 Ca 0.00181 0.49819 0.75000 1.00000
Ca5 Ca 0.49639 0.49819 0.24819 1.00000
Ca6 Ca 0.00361 0.25181 0.00181 1.00000
Ca7 Ca 0.49819 0.24819 0.49639 1.00000
Ca8 Ca 0.24819 0.25181 0.75000 1.00000
Ca9 Ca 0.00181 0.00361 0.25181 1.00000
Ca10 Ca 0.25181 0.75000 0.24819 1.00000
Ca11 Ca 0.75000 0.24819 0.25181 1.00000
Ca12 Ca 0.75000 0.00181 0.49819 1.00000
Sb1 Sb 0.00000 0.25000 0.50000 1.00000
Sb2 Sb 0.50000 0.00000 0.25000 1.00000
Sb3 Sb 0.25000 0.25000 0.25000 1.00000
Sb4 Sb 0.25000 0.50000 0.00000 1.00000
Br1 Br 0.00629 0.75314 0.00314 1.00000
Br2 Br 0.75314 0.25000 0.74686 1.00000
Br3 Br 0.00314 0.00629 0.75314 1.00000
Br4 Br 0.00314 0.49686 0.25000 1.00000
Br5 Br 0.25000 0.74686 0.75314 1.00000
Br6 Br 0.25000 0.00314 0.49686 1.00000
Br7 Br 0.74686 0.75314 0.25000 1.00000
Br8 Br 0.49686 0.74686 0.49371 1.00000
Br9 Br 0.49686 0.25000 0.00314 1.00000
Br10 Br 0.74686 0.49371 0.49686 1.00000
Br11 Br 0.49371 0.49686 0.74686 1.00000
Br12 Br 0.75314 0.00314 0.00629 1.00000
