Ca3CdP
Alexandria ALEXAlex-ID: agm003132016 · Space group: R-3c (#167)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_1253_spg167
Ca5P3 Ca5Cd3 CaCd
2016-03-02 16:13:26
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003132016).
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 agm003132016
data_agm003132016
_cell_length_a 6.82547
_cell_length_b 6.82547
_cell_length_c 6.82547
_cell_angle_alpha 78.53111
_cell_angle_beta 78.53111
_cell_angle_gamma 78.53111
_cell_volume 301.17763
_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
P1 P 0.25000 0.25000 0.25000 1.00000
P2 P 0.75000 0.75000 0.75000 1.00000
Ca1 Ca 0.92570 0.57430 0.25000 1.00000
Ca2 Ca 0.57430 0.25000 0.92570 1.00000
Ca3 Ca 0.25000 0.92570 0.57430 1.00000
Ca4 Ca 0.75000 0.07430 0.42570 1.00000
Ca5 Ca 0.42570 0.75000 0.07430 1.00000
Ca6 Ca 0.07430 0.42570 0.75000 1.00000
Cd1 Cd 0.00000 0.00000 0.00000 1.00000
Cd2 Cd 0.50000 0.50000 0.50000 1.00000
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