BaTmCuPdO6
Alexandria ALEXAlex-ID: agm011671998 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCDE6_0_spg216
Tm2Pd2O7 Ba(CuO2)2 BaPdO3 Tm2O3
2024-07-12 17:07:07.533886
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011671998).
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
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# CIF generated by HEAS from Alexandria entry agm011671998
data_agm011671998
_cell_length_a 5.58741
_cell_length_b 5.60280
_cell_length_c 5.60433
_cell_angle_alpha 118.55725
_cell_angle_beta 120.02729
_cell_angle_gamma 91.01351
_cell_volume 125.57350
_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 0.24876 0.25629 0.00457 1.00000
Tm1 Tm 0.72007 0.78229 0.00348 1.00000
Cu1 Cu 0.49132 0.00173 0.49716 1.00000
Pd1 Pd 0.99620 0.50108 0.49786 1.00000
O1 O 0.78872 0.17979 0.47418 1.00000
O2 O 0.12702 0.75822 0.38161 1.00000
O3 O 0.73570 0.18101 0.99349 1.00000
O4 O 0.31458 0.76929 0.00232 1.00000
O5 O 0.34695 0.34356 0.57377 1.00000
O6 O 0.73067 0.72677 0.57156 1.00000
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