CuAs3(PO4)6
Alexandria ALEXAlex-ID: agm021003318 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6D24_0_spg146
CuP4O11 Cu(PO3)2 AsPO5 CuO5
2024-12-19 23:08:50
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021003318).
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 agm021003318
data_agm021003318
_cell_length_a 8.57676
_cell_length_b 8.57676
_cell_length_c 8.57676
_cell_angle_alpha 56.30987
_cell_angle_beta 56.30987
_cell_angle_gamma 56.30987
_cell_volume 408.03866
_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 0.85385 0.85385 0.85385 1.00000
As1 As 0.14775 0.14775 0.14775 1.00000
As2 As 0.35801 0.35801 0.35801 1.00000
As3 As 0.64187 0.64187 0.64187 1.00000
P1 P 0.74962 0.46622 0.03714 1.00000
P2 P 0.03714 0.74962 0.46622 1.00000
P3 P 0.46622 0.03714 0.74962 1.00000
P4 P 0.52891 0.96631 0.25429 1.00000
P5 P 0.96631 0.25429 0.52891 1.00000
P6 P 0.25429 0.52891 0.96631 1.00000
O1 O 0.34095 0.48534 0.11046 1.00000
O2 O 0.48534 0.11046 0.34095 1.00000
O3 O 0.96834 0.30855 0.01443 1.00000
O4 O 0.11046 0.34095 0.48534 1.00000
O5 O 0.60942 0.36567 0.24716 1.00000
O6 O 0.70851 0.66440 0.03235 1.00000
O7 O 0.01443 0.96834 0.30855 1.00000
O8 O 0.24716 0.60942 0.36567 1.00000
O9 O 0.36567 0.24716 0.60942 1.00000
O10 O 0.32404 0.97756 0.28550 1.00000
O11 O 0.67655 0.00489 0.04280 1.00000
O12 O 0.97756 0.28550 0.32404 1.00000
O13 O 0.03235 0.70851 0.66440 1.00000
O14 O 0.30855 0.01443 0.96834 1.00000
O15 O 0.66440 0.03235 0.70851 1.00000
O16 O 0.60705 0.75354 0.40299 1.00000
O17 O 0.75354 0.40299 0.60705 1.00000
O18 O 0.00489 0.04280 0.67655 1.00000
O19 O 0.28550 0.32404 0.97756 1.00000
O20 O 0.40299 0.60705 0.75354 1.00000
O21 O 0.86548 0.71852 0.48131 1.00000
O22 O 0.04280 0.67655 0.00489 1.00000
O23 O 0.48131 0.86548 0.71852 1.00000
O24 O 0.71852 0.48131 0.86548 1.00000
