PmCuO3
Alexandria ALEXAlex-ID: agm005753271 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_782_spg74
Pm(CuO2)2 PmO2
2023-07-05 05:24:32.938570
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005753271).
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 agm005753271
data_agm005753271
_cell_length_a 5.34377
_cell_length_b 5.45574
_cell_length_c 9.51581
_cell_angle_alpha 106.70405
_cell_angle_beta 90.00000
_cell_angle_gamma 119.32335
_cell_volume 228.35732
_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
Pm1 Pm 0.11964 0.73816 0.86899 1.00000
Pm2 Pm 0.38148 0.26184 0.63101 1.00000
Pm3 Pm 0.88036 0.26184 0.13101 1.00000
Pm4 Pm 0.61852 0.73816 0.36899 1.00000
Cu1 Cu 0.00000 0.50000 0.50000 1.00000
Cu2 Cu 0.50000 0.50000 0.00000 1.00000
Cu3 Cu 0.24953 0.00000 0.25000 1.00000
Cu4 Cu 0.75047 0.00000 0.75000 1.00000
O1 O 0.15086 0.30055 0.84958 1.00000
O2 O 0.85031 0.69945 0.65042 1.00000
O3 O 0.84914 0.69945 0.15042 1.00000
O4 O 0.14969 0.30055 0.34958 1.00000
O5 O 0.35022 0.69937 0.65002 1.00000
O6 O 0.65085 0.30063 0.84998 1.00000
O7 O 0.64978 0.30063 0.34998 1.00000
O8 O 0.34915 0.69937 0.15002 1.00000
O9 O 0.66803 0.83577 0.91763 1.00000
O10 O 0.83226 0.16423 0.58237 1.00000
O11 O 0.16774 0.83577 0.41763 1.00000
O12 O 0.33197 0.16423 0.08237 1.00000
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