Pa(Te2Pd)2
Alexandria ALEXAlex-ID: agm003459136 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_906_spg74
PaTe3 PaPd5 Te2Pd3
2022-02-28 23:53:33.345993
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003459136).
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 agm003459136
data_agm003459136
_cell_length_a 7.90684
_cell_length_b 7.90646
_cell_length_c 8.38925
_cell_angle_alpha 119.17478
_cell_angle_beta 108.30935
_cell_angle_gamma 98.59532
_cell_volume 404.73773
_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
Pa1 Pa 0.12401 0.62400 0.50000 1.00000
Pa2 Pa 0.12630 0.12629 0.99998 1.00000
Te1 Te 0.88295 0.16950 0.22777 1.00000
Te2 Te 0.36859 0.58046 0.27368 1.00000
Te3 Te 0.94169 0.65512 0.77217 1.00000
Te4 Te 0.80875 0.10489 0.66592 1.00000
Te5 Te 0.43897 0.14284 0.33407 1.00000
Te6 Te 0.30678 0.09491 0.72632 1.00000
Te7 Te 0.44089 0.64524 0.83429 1.00000
Te8 Te 0.81097 0.60663 0.16572 1.00000
Pd1 Pd 0.62471 0.37485 0.74998 1.00000
Pd2 Pd 0.62487 0.87475 0.25002 1.00000
Pd3 Pd 0.62666 0.37624 0.25238 1.00000
Pd4 Pd 0.12386 0.37430 0.74771 1.00000
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