Ca3SiBr2
Alexandria ALEXAlex-ID: agm005478693 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_584_spg160
Ca2Si CaBr2
2023-03-21 22:58:59.159380
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005478693).
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 agm005478693
data_agm005478693
_cell_length_a 12.02504
_cell_length_b 12.02504
_cell_length_c 12.02504
_cell_angle_alpha 19.85867
_cell_angle_beta 19.85867
_cell_angle_gamma 19.85867
_cell_volume 175.51308
_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 0.00067 0.00067 0.00067 1.00000
Ca2 Ca 0.54868 0.54868 0.54868 1.00000
Ca3 Ca 0.42737 0.42737 0.42737 1.00000
Si1 Si 0.71415 0.71415 0.71415 1.00000
Br1 Br 0.15860 0.15860 0.15860 1.00000
Br2 Br 0.27152 0.27152 0.27152 1.00000
