CaPO4
Alexandria ALEXAlex-ID: agm005254475 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_327_spg2
CaO10 Ca4P6O19 Ca2P2O7
2023-05-10 01:09:40.712654
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005254475).
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 agm005254475
data_agm005254475
_cell_length_a 6.83460
_cell_length_b 7.07652
_cell_length_c 7.04721
_cell_angle_alpha 100.65146
_cell_angle_beta 99.29834
_cell_angle_gamma 91.65911
_cell_volume 329.95681
_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 0.42936 0.31135 0.26919 1.00000
Ca2 Ca 0.57064 0.68865 0.73081 1.00000
Ca3 Ca 0.84586 0.17510 0.65266 1.00000
Ca4 Ca 0.15414 0.82490 0.34734 1.00000
P1 P 0.39054 0.19696 0.71714 1.00000
P2 P 0.60946 0.80304 0.28286 1.00000
P3 P 0.95444 0.29691 0.21354 1.00000
P4 P 0.04556 0.70309 0.78646 1.00000
O1 O 0.38183 0.26311 0.93435 1.00000
O2 O 0.61817 0.73689 0.06565 1.00000
O3 O 0.48746 0.35176 0.62665 1.00000
O4 O 0.51254 0.64824 0.37335 1.00000
O5 O 0.17803 0.13228 0.60275 1.00000
O6 O 0.82197 0.86772 0.39725 1.00000
O7 O 0.52506 0.02123 0.69379 1.00000
O8 O 0.47494 0.97877 0.30621 1.00000
O9 O 0.86354 0.26141 0.99522 1.00000
O10 O 0.13646 0.73859 0.00478 1.00000
O11 O 0.08994 0.48386 0.26958 1.00000
O12 O 0.91006 0.51614 0.73042 1.00000
O13 O 0.09743 0.13044 0.23740 1.00000
O14 O 0.90257 0.86956 0.76260 1.00000
O15 O 0.79093 0.29641 0.33958 1.00000
O16 O 0.20907 0.70359 0.66042 1.00000
