Ba6Ca2Th(CuO2)12
Alexandria ALEXAlex-ID: agm010937345 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6D12E24_6_spg12
Ba2(CuO2)3 CaCu3O4 CaO Ba(CuO)2 ThO2
2025-01-03 01:32:52
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010937345).
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 agm010937345
data_agm010937345
_cell_length_a 14.53874
_cell_length_b 14.53874
_cell_length_c 5.52264
_cell_angle_alpha 84.35631
_cell_angle_beta 95.64369
_cell_angle_gamma 35.04086
_cell_volume 633.47473
_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 0.86253 0.86253 0.00000 1.00000
Ba2 Ba 0.20052 0.53249 0.66688 1.00000
Ba3 Ba 0.53249 0.20052 0.33312 1.00000
Ba4 Ba 0.46751 0.79948 0.66688 1.00000
Ba5 Ba 0.79948 0.46751 0.33312 1.00000
Ba6 Ba 0.13747 0.13747 0.00000 1.00000
Ca1 Ca 0.66013 0.33987 0.32950 1.00000
Ca2 Ca 0.33987 0.66013 0.67050 1.00000
Th1 Th 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.39963 0.72650 0.16824 1.00000
Cu2 Cu 0.72650 0.39963 0.83176 1.00000
Cu3 Cu 0.06314 0.06314 0.50000 1.00000
Cu4 Cu 0.60037 0.27350 0.83176 1.00000
Cu5 Cu 0.93686 0.93686 0.50000 1.00000
Cu6 Cu 0.27350 0.60037 0.16824 1.00000
Cu7 Cu 0.54697 0.87815 0.16635 1.00000
Cu8 Cu 0.87815 0.54697 0.83365 1.00000
Cu9 Cu 0.21231 0.21231 0.50000 1.00000
Cu10 Cu 0.45303 0.12185 0.83365 1.00000
Cu11 Cu 0.78769 0.78769 0.50000 1.00000
Cu12 Cu 0.12185 0.45303 0.16635 1.00000
O1 O 0.55687 0.55687 0.00000 1.00000
O2 O 0.89086 0.21900 0.67274 1.00000
O3 O 0.21900 0.89086 0.32726 1.00000
O4 O 0.78100 0.10914 0.67274 1.00000
O5 O 0.10914 0.78100 0.32726 1.00000
O6 O 0.44313 0.44313 0.00000 1.00000
O7 O 0.78241 0.11080 0.16294 1.00000
O8 O 0.11080 0.78241 0.83706 1.00000
O9 O 0.44497 0.44497 0.50000 1.00000
O10 O 0.21759 0.88920 0.83706 1.00000
O11 O 0.55503 0.55503 0.50000 1.00000
O12 O 0.88920 0.21759 0.16294 1.00000
O13 O 0.47945 0.81300 0.16697 1.00000
O14 O 0.81300 0.47945 0.83303 1.00000
O15 O 0.14574 0.14574 0.50000 1.00000
O16 O 0.52055 0.18700 0.83303 1.00000
O17 O 0.85426 0.85426 0.50000 1.00000
O18 O 0.18700 0.52055 0.16697 1.00000
O19 O 0.61589 0.94582 0.16457 1.00000
O20 O 0.94582 0.61589 0.83543 1.00000
O21 O 0.28053 0.28053 0.50000 1.00000
O22 O 0.38411 0.05418 0.83543 1.00000
O23 O 0.71947 0.71947 0.50000 1.00000
O24 O 0.05418 0.38411 0.16457 1.00000
