Cu(PO3)2
Alexandria ALEXAlex-ID: agm005658394 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_3050_spg15
Cu(PO3)2
2023-07-09 02:55:18.287469
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005658394).
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 agm005658394
data_agm005658394
_cell_length_a 4.69646
_cell_length_b 8.00986
_cell_length_c 8.00986
_cell_angle_alpha 91.76656
_cell_angle_beta 108.14092
_cell_angle_gamma 108.14091
_cell_volume 269.36772
_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
Cu1 Cu 0.25000 0.78800 0.21200 1.00000
Cu2 Cu 0.75000 0.21200 0.78800 1.00000
P1 P 0.08443 0.35940 0.20362 1.00000
P2 P 0.41557 0.79638 0.64060 1.00000
P3 P 0.91557 0.64060 0.79638 1.00000
P4 P 0.58443 0.20362 0.35940 1.00000
O1 O 0.31681 0.28936 0.35851 1.00000
O2 O 0.18319 0.64149 0.71064 1.00000
O3 O 0.68319 0.71064 0.64149 1.00000
O4 O 0.81681 0.35851 0.28936 1.00000
O5 O 0.75745 0.19480 0.54929 1.00000
O6 O 0.74255 0.45071 0.80520 1.00000
O7 O 0.24255 0.80520 0.45071 1.00000
O8 O 0.25745 0.54929 0.19480 1.00000
O9 O 0.95642 0.22508 0.04024 1.00000
O10 O 0.54358 0.95976 0.77492 1.00000
O11 O 0.04358 0.77492 0.95976 1.00000
O12 O 0.45642 0.04024 0.22508 1.00000
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