Ca6P3Br2Cl
Alexandria ALEXAlex-ID: agm033281613 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_28_spg12
Ca2PCl Ca2PBr
2025-01-21 17:56:42
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033281613).
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 agm033281613
data_agm033281613
_cell_length_a 9.51959
_cell_length_b 9.51959
_cell_length_c 8.53250
_cell_angle_alpha 76.29048
_cell_angle_beta 103.70952
_cell_angle_gamma 154.39345
_cell_volume 324.16437
_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 0.32432 0.67568 0.94284 1.00000
Ca2 Ca 0.65599 0.34401 0.60947 1.00000
Ca3 Ca 0.67568 0.32432 0.05716 1.00000
Ca4 Ca 0.98988 0.01012 0.27158 1.00000
Ca5 Ca 0.01012 0.98988 0.72842 1.00000
Ca6 Ca 0.34401 0.65599 0.39053 1.00000
P1 P 0.50000 0.50000 0.50000 1.00000
P2 P 0.83331 0.16669 0.16601 1.00000
P3 P 0.16669 0.83331 0.83399 1.00000
Br1 Br 0.83380 0.16620 0.66769 1.00000
Br2 Br 0.16620 0.83380 0.33231 1.00000
Cl1 Cl 0.50000 0.50000 0.00000 1.00000
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