BaTc2PbO8
Alexandria ALEXAlex-ID: agm004875413 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_328_spg12
BaTcO4 TcO2 Ba(TcO4)2 PbO
2023-01-07 14:25:02.924525
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004875413).
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 agm004875413
data_agm004875413
_cell_length_a 6.05680
_cell_length_b 6.32330
_cell_length_c 7.72096
_cell_angle_alpha 55.83812
_cell_angle_beta 66.90660
_cell_angle_gamma 61.38467
_cell_volume 211.67847
_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 0.50000 0.50000 0.50000 1.00000
Tc1 Tc 0.28696 0.23604 0.19003 1.00000
Tc2 Tc 0.71304 0.76396 0.80997 1.00000
Pb1 Pb 0.00000 0.00000 0.00000 1.00000
O1 O 0.88412 0.51068 0.72109 1.00000
O2 O 0.65488 0.59755 0.09270 1.00000
O3 O 0.11588 0.48932 0.27891 1.00000
O4 O 0.34512 0.40245 0.90730 1.00000
O5 O 0.59096 0.00806 0.27436 1.00000
O6 O 0.40904 0.99194 0.72564 1.00000
O7 O 0.12662 0.00806 0.27436 1.00000
O8 O 0.87338 0.99194 0.72564 1.00000
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