Ca2Cd(BrO)2
Alexandria ALEXAlex-ID: agm015778213 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D2_66_spg71
CdBr2 CaO
2025-05-07 17:26:35
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm015778213).
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 agm015778213
data_agm015778213
_cell_length_a 6.72762
_cell_length_b 6.72762
_cell_length_c 7.15422
_cell_angle_alpha 60.73830
_cell_angle_beta 119.26170
_cell_angle_gamma 146.24720
_cell_volume 154.66901
_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 0.77303 0.22697 0.21426 1.00000
Ca2 Ca 0.22697 0.77303 0.78574 1.00000
Cd1 Cd 0.00000 0.00000 0.00000 1.00000
Br1 Br 0.40559 0.59441 0.61598 1.00000
Br2 Br 0.59441 0.40559 0.38402 1.00000
O1 O 0.82456 0.17544 0.95328 1.00000
O2 O 0.17544 0.82456 0.04672 1.00000
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