CaCuO2
Alexandria ALEXAlex-ID: agm005243117 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_8729_spg12
CaCu3O4 CaO
2023-05-07 08:59:57.937516
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005243117).
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 agm005243117
data_agm005243117
_cell_length_a 3.03702
_cell_length_b 8.34236
_cell_length_c 8.64700
_cell_angle_alpha 93.25159
_cell_angle_beta 90.03537
_cell_angle_gamma 100.50756
_cell_volume 215.04593
_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 0.20722 0.91461 0.82248 1.00000
Ca2 Ca 0.79278 0.08539 0.17752 1.00000
Ca3 Ca 0.34373 0.18720 0.54331 1.00000
Ca4 Ca 0.65627 0.81280 0.45669 1.00000
Cu1 Cu 0.12103 0.74128 0.11882 1.00000
Cu2 Cu 0.52225 0.54476 0.68341 1.00000
Cu3 Cu 0.47775 0.45524 0.31659 1.00000
Cu4 Cu 0.87897 0.25872 0.88118 1.00000
O1 O 0.33492 0.17020 0.98890 1.00000
O2 O 0.05247 0.60463 0.28426 1.00000
O3 O 0.94753 0.39537 0.71574 1.00000
O4 O 0.66508 0.82980 0.01110 1.00000
O5 O 0.23799 0.97598 0.34049 1.00000
O6 O 0.09420 0.68846 0.64226 1.00000
O7 O 0.76201 0.02402 0.65951 1.00000
O8 O 0.90580 0.31154 0.35774 1.00000
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