BaPuAgTe3
Alexandria ALEXAlex-ID: agm002133232 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_0_spg63
BaPuAgTe3
2018-12-28 12:22:14
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002133232).
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 agm002133232
data_agm002133232
_cell_length_a 4.58724
_cell_length_b 7.91881
_cell_length_c 11.55850
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 106.83652
_cell_volume 401.87055
_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
Te1 Te 0.36146 0.72288 0.94683 1.00000
Te2 Te 0.91987 0.83961 0.25000 1.00000
Te3 Te 0.63854 0.27712 0.44683 1.00000
Te4 Te 0.63854 0.27712 0.05317 1.00000
Te5 Te 0.36146 0.72288 0.55317 1.00000
Te6 Te 0.08013 0.16039 0.75000 1.00000
Ba1 Ba 0.24511 0.49034 0.25000 1.00000
Ba2 Ba 0.75489 0.50966 0.75000 1.00000
Ag1 Ag 0.52988 0.05939 0.25000 1.00000
Ag2 Ag 0.47012 0.94061 0.75000 1.00000
Pu1 Pu 0.00000 0.00000 0.00000 1.00000
Pu2 Pu 0.00000 0.00000 0.50000 1.00000
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