CaCoBP2H5O11
Alexandria ALEXAlex-ID: agm005266362 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E5F11_1_spg2
CaP2(H2O3)3 CaP2H2O7 CaPHO4 B(HO)3 Co3(PO4)2
2024-10-19 02:57:45
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005266362).
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 agm005266362
data_agm005266362
_cell_length_a 6.62509
_cell_length_b 7.92692
_cell_length_c 8.93467
_cell_angle_alpha 69.50186
_cell_angle_beta 84.12053
_cell_angle_gamma 74.26326
_cell_volume 423.02078
_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 0.91771 0.44924 0.84174 1.00000
Ca2 Ca 0.08229 0.55076 0.15826 1.00000
Co1 Co 0.67497 0.32293 0.59706 1.00000
Co2 Co 0.32503 0.67707 0.40294 1.00000
B1 B 0.53943 0.98176 0.20871 1.00000
B2 B 0.46057 0.01824 0.79129 1.00000
P1 P 0.44123 0.28743 0.93439 1.00000
P2 P 0.55877 0.71257 0.06561 1.00000
P3 P 0.79478 0.73613 0.45091 1.00000
P4 P 0.20522 0.26387 0.54909 1.00000
H1 H 0.73088 0.94294 0.67891 1.00000
H2 H 0.26912 0.05706 0.32109 1.00000
H3 H 0.72911 0.13689 0.38466 1.00000
H4 H 0.27089 0.86311 0.61534 1.00000
H5 H 0.92444 0.22507 0.38567 1.00000
H6 H 0.07556 0.77493 0.61433 1.00000
H7 H 0.83823 0.13890 0.10863 1.00000
H8 H 0.16177 0.86110 0.89137 1.00000
H9 H 0.08918 0.07695 0.12154 1.00000
H10 H 0.91082 0.92305 0.87846 1.00000
O1 O 0.24412 0.43048 0.95453 1.00000
O2 O 0.75588 0.56952 0.04547 1.00000
O3 O 0.60856 0.36573 0.82006 1.00000
O4 O 0.39144 0.63427 0.17994 1.00000
O5 O 0.63506 0.84927 0.12480 1.00000
O6 O 0.36494 0.15073 0.87520 1.00000
O7 O 0.54778 0.17212 0.10339 1.00000
O8 O 0.45222 0.82788 0.89661 1.00000
O9 O 0.83626 0.74213 0.61604 1.00000
O10 O 0.16374 0.25787 0.38396 1.00000
O11 O 0.00167 0.68372 0.36213 1.00000
O12 O 0.99833 0.31628 0.63787 1.00000
O13 O 0.64729 0.60934 0.46391 1.00000
O14 O 0.35271 0.39066 0.53609 1.00000
O15 O 0.67337 0.94366 0.34800 1.00000
O16 O 0.32663 0.05634 0.65200 1.00000
O17 O 0.67384 0.03302 0.73686 1.00000
O18 O 0.32616 0.96698 0.26314 1.00000
O19 O 0.77159 0.23565 0.40732 1.00000
O20 O 0.22841 0.76435 0.59268 1.00000
O21 O 0.96818 0.17641 0.06810 1.00000
O22 O 0.03182 0.82359 0.93190 1.00000
