Ca2CrBr2
Alexandria ALEXAlex-ID: agm002965026 · Space group: P4/mbm (#127)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_3_spg127
Ca Cr CaBr2
2016-11-30 14:48:18
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002965026).
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
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# CIF generated by HEAS from Alexandria entry agm002965026
data_agm002965026
_cell_length_a 8.67604
_cell_length_b 8.67604
_cell_length_c 3.60628
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 271.45852
_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
Cr1 Cr 0.00000 0.00000 0.00000 1.00000
Cr2 Cr 0.50000 0.50000 0.00000 1.00000
Ca1 Ca 0.17243 0.67243 0.50000 1.00000
Ca2 Ca 0.67243 0.82757 0.50000 1.00000
Ca3 Ca 0.82757 0.32757 0.50000 1.00000
Ca4 Ca 0.32757 0.17243 0.50000 1.00000
Br1 Br 0.36813 0.86813 0.00000 1.00000
Br2 Br 0.86813 0.63187 0.00000 1.00000
Br3 Br 0.63187 0.13187 0.00000 1.00000
Br4 Br 0.13187 0.36813 0.00000 1.00000
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