BaCa2Cu3PbO7
Alexandria ALEXAlex-ID: agm010379837 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D3E7_18_spg8
Ba2(CuO2)3 CaCu3O4 Ba(CuO)2 CaO PbO
2024-04-23 16:09:48.380035
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010379837).
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 agm010379837
data_agm010379837
_cell_length_a 14.05090
_cell_length_b 14.05090
_cell_length_c 3.84651
_cell_angle_alpha 81.00113
_cell_angle_beta 81.00113
_cell_angle_gamma 15.64131
_cell_volume 202.17917
_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
Ba1 Ba 0.57052 0.57052 0.40925 1.00000
Ca1 Ca 0.31701 0.31701 0.67296 1.00000
Ca2 Ca 0.43784 0.43784 0.56064 1.00000
Cu1 Cu 0.99437 0.99437 0.99587 1.00000
Cu2 Cu 0.16365 0.16365 0.84002 1.00000
Cu3 Cu 0.87234 0.87234 0.13295 1.00000
Pb1 Pb 0.71915 0.71915 0.28610 1.00000
O1 O 0.79539 0.79539 0.30680 1.00000
O2 O 0.09890 0.09890 0.86384 1.00000
O3 O 0.49253 0.49253 0.99798 1.00000
O4 O 0.99397 0.99397 0.49622 1.00000
O5 O 0.87949 0.87949 0.62749 1.00000
O6 O 0.37737 0.37737 0.12379 1.00000
O7 O 0.22944 0.22944 0.88711 1.00000
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