CaPH4O5F
Alexandria ALEXAlex-ID: agm005289563 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4E5_21_spg2
H2O CaP2(H2O3)3 CaF2
2023-05-09 18:15:03.077647
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005289563).
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 agm005289563
data_agm005289563
_cell_length_a 5.57251
_cell_length_b 6.68474
_cell_length_c 9.29320
_cell_angle_alpha 106.99122
_cell_angle_beta 103.07380
_cell_angle_gamma 110.17742
_cell_volume 289.39772
_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 0.55970 0.45816 0.80597 1.00000
Ca2 Ca 0.44030 0.54184 0.19403 1.00000
P1 P 0.04288 0.86626 0.22569 1.00000
P2 P 0.95712 0.13374 0.77431 1.00000
H1 H 0.76864 0.51388 0.54823 1.00000
H2 H 0.23136 0.48612 0.45177 1.00000
H3 H 0.89028 0.77317 0.69142 1.00000
H4 H 0.10972 0.22683 0.30858 1.00000
H5 H 0.46008 0.83318 0.68255 1.00000
H6 H 0.53992 0.16682 0.31745 1.00000
H7 H 0.81856 0.35517 0.32641 1.00000
H8 H 0.18144 0.64483 0.67359 1.00000
O1 O 0.31267 0.83906 0.25527 1.00000
O2 O 0.68733 0.16094 0.74473 1.00000
O3 O 0.20257 0.34873 0.92292 1.00000
O4 O 0.79743 0.65127 0.07708 1.00000
O5 O 0.59393 0.97040 0.01280 1.00000
O6 O 0.40607 0.02960 0.98720 1.00000
O7 O 0.86070 0.60640 0.66779 1.00000
O8 O 0.13930 0.39360 0.33221 1.00000
O9 O 0.63796 0.33417 0.33855 1.00000
O10 O 0.36204 0.66583 0.66145 1.00000
F1 F 0.92238 0.78751 0.36823 1.00000
F2 F 0.07762 0.21249 0.63177 1.00000
