ZnCuPHO5
Alexandria ALEXAlex-ID: agm006337149 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCDE5_75_spg2
Cu9P4(HO10)2 CuO Zn3(PO4)2 H2O
2024-05-14 02:25:14.112867
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006337149).
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 agm006337149
data_agm006337149
_cell_length_a 5.40820
_cell_length_b 5.76404
_cell_length_c 7.42408
_cell_angle_alpha 92.70723
_cell_angle_beta 101.10891
_cell_angle_gamma 102.89922
_cell_volume 220.37651
_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
Zn1 Zn 0.59068 0.20446 0.64930 1.00000
Zn2 Zn 0.40932 0.79554 0.35070 1.00000
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
Cu2 Cu 0.00000 0.50000 0.00000 1.00000
P1 P 0.55003 0.31930 0.22684 1.00000
P2 P 0.44997 0.68070 0.77316 1.00000
H1 H 0.08771 0.27582 0.74064 1.00000
H2 H 0.91229 0.72418 0.25936 1.00000
O1 O 0.36626 0.41864 0.67894 1.00000
O2 O 0.63374 0.58136 0.32106 1.00000
O3 O 0.93879 0.23172 0.80480 1.00000
O4 O 0.06121 0.76828 0.19520 1.00000
O5 O 0.25457 0.26021 0.14899 1.00000
O6 O 0.74543 0.73979 0.85101 1.00000
O7 O 0.60753 0.14588 0.38041 1.00000
O8 O 0.39247 0.85412 0.61959 1.00000
O9 O 0.70493 0.28696 0.07858 1.00000
O10 O 0.29507 0.71304 0.92142 1.00000
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