Pa4CuO10
Alexandria ALEXAlex-ID: agm005994430 · Space group: I4/m (#87)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C10_7_spg87
Pa2O5 Cu
2023-08-08 09:56:40.914295
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005994430).
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 agm005994430
data_agm005994430
_cell_length_a 5.40082
_cell_length_b 6.61313
_cell_length_c 6.61313
_cell_angle_alpha 80.40157
_cell_angle_beta 65.89938
_cell_angle_gamma 65.89938
_cell_volume 196.81278
_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
Pa1 Pa 0.39736 0.80713 0.39816 1.00000
Pa2 Pa 0.79552 0.60184 0.80713 1.00000
Pa3 Pa 0.20448 0.39816 0.19287 1.00000
Pa4 Pa 0.60264 0.19287 0.60184 1.00000
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
O1 O 0.25000 0.50000 0.50000 1.00000
O2 O 0.63818 0.31192 0.89226 1.00000
O3 O 0.04990 0.10774 0.31192 1.00000
O4 O 0.46956 0.89226 0.68808 1.00000
O5 O 0.84236 0.68808 0.10774 1.00000
O6 O 0.36182 0.68808 0.10774 1.00000
O7 O 0.75000 0.50000 0.50000 1.00000
O8 O 0.15764 0.31192 0.89226 1.00000
O9 O 0.53044 0.10774 0.31192 1.00000
O10 O 0.95010 0.89226 0.68808 1.00000
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