TlBi2Pd7Pb2
Alexandria ALEXAlex-ID: agm004593643 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D7_153_spg12
BiPd2Pb Pd3Pb BiPd Tl2Pd3
2022-06-26 04:05:23.642910
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004593643).
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}
}
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# CIF generated by HEAS from Alexandria entry agm004593643
data_agm004593643
_cell_length_a 4.05201
_cell_length_b 4.05201
_cell_length_c 16.10549
_cell_angle_alpha 79.96741
_cell_angle_beta 79.96741
_cell_angle_gamma 89.28326
_cell_volume 256.36441
_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
Tl1 Tl 0.00000 0.00000 0.00000 1.00000
Bi1 Bi 0.73653 0.73653 0.39634 1.00000
Bi2 Bi 0.26347 0.26347 0.60366 1.00000
Pd1 Pd 0.50000 0.50000 0.00000 1.00000
Pd2 Pd 0.22364 0.22364 0.43669 1.00000
Pd3 Pd 0.77636 0.77636 0.56331 1.00000
Pd4 Pd 0.90975 0.40945 0.13251 1.00000
Pd5 Pd 0.40945 0.90975 0.13251 1.00000
Pd6 Pd 0.59055 0.09025 0.86749 1.00000
Pd7 Pd 0.09025 0.59055 0.86749 1.00000
Pb1 Pb 0.67295 0.67295 0.74566 1.00000
Pb2 Pb 0.32705 0.32705 0.25434 1.00000
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