Ca(CuO2)2
Alexandria ALEXAlex-ID: agm005291501 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_6_spg74
Ca(CuO2)2
2023-05-06 18:40:12.103228
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005291501).
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 agm005291501
data_agm005291501
_cell_length_a 6.16404
_cell_length_b 6.16404
_cell_length_c 6.16404
_cell_angle_alpha 120.10381
_cell_angle_beta 119.14711
_cell_angle_gamma 90.65193
_cell_volume 166.51977
_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
Ca1 Ca 0.00000 0.50000 0.50000 1.00000
Ca2 Ca 0.50000 0.50000 0.00000 1.00000
Cu1 Cu 0.14043 0.89043 0.25000 1.00000
Cu2 Cu 0.85957 0.10957 0.75000 1.00000
Cu3 Cu 0.50000 0.00000 0.00000 1.00000
Cu4 Cu 0.50000 0.50000 0.50000 1.00000
O1 O 0.71852 0.20890 0.99038 1.00000
O2 O 0.72335 0.23525 0.48811 1.00000
O3 O 0.71852 0.72815 0.50962 1.00000
O4 O 0.24714 0.23525 0.01189 1.00000
O5 O 0.75286 0.76475 0.98811 1.00000
O6 O 0.27665 0.76475 0.51189 1.00000
O7 O 0.28148 0.27185 0.49038 1.00000
O8 O 0.28148 0.79110 0.00962 1.00000
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