Ca3AlP3
Alexandria ALEXAlex-ID: agm014755399 · Space group: Cmce (#64)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3_97_spg64
Ca3AlP3
2024-12-10 12:00:09
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm014755399).
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 agm014755399
data_agm014755399
_cell_length_a 9.49273
_cell_length_b 9.49273
_cell_length_c 11.80892
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 141.70401
_cell_volume 659.46299
_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 0.66967 0.66967 0.15137 1.00000
Ca2 Ca 0.83033 0.83033 0.65137 1.00000
Ca3 Ca 0.16967 0.16967 0.34863 1.00000
Ca4 Ca 0.33033 0.33033 0.84863 1.00000
Ca5 Ca 0.36145 0.00432 0.63198 1.00000
Ca6 Ca 0.13855 0.49568 0.13198 1.00000
Ca7 Ca 0.50432 0.86145 0.86802 1.00000
Ca8 Ca 0.99568 0.63855 0.36802 1.00000
Ca9 Ca 0.63855 0.99568 0.36802 1.00000
Ca10 Ca 0.86145 0.50432 0.86802 1.00000
Ca11 Ca 0.49568 0.13855 0.13198 1.00000
Ca12 Ca 0.00432 0.36145 0.63198 1.00000
Al1 Al 0.58594 0.41406 0.50000 1.00000
Al2 Al 0.91406 0.08594 0.00000 1.00000
Al3 Al 0.41406 0.58594 0.50000 1.00000
Al4 Al 0.08594 0.91406 0.00000 1.00000
P1 P 0.21640 0.21640 0.10513 1.00000
P2 P 0.28360 0.28360 0.60513 1.00000
P3 P 0.71640 0.71640 0.39487 1.00000
P4 P 0.78360 0.78360 0.89487 1.00000
P5 P 0.87409 0.55446 0.62170 1.00000
P6 P 0.62591 0.94554 0.12170 1.00000
P7 P 0.05446 0.37409 0.87830 1.00000
P8 P 0.44554 0.12591 0.37830 1.00000
P9 P 0.12591 0.44554 0.37830 1.00000
P10 P 0.37409 0.05446 0.87830 1.00000
P11 P 0.94554 0.62591 0.12170 1.00000
P12 P 0.55446 0.87409 0.62170 1.00000
