TePdBr
Alexandria ALEXAlex-ID: agm002201676 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_87_spg14
TePdBr
2018-07-17 02:47:31
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002201676).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm002201676
data_agm002201676
_cell_length_a 7.29346
_cell_length_b 7.08959
_cell_length_c 6.86811
_cell_angle_alpha 90.00000
_cell_angle_beta 106.11428
_cell_angle_gamma 90.00000
_cell_volume 341.18092
_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 0.04927 0.82167 0.36516 1.00000
Te2 Te 0.45073 0.32167 0.63484 1.00000
Te3 Te 0.95073 0.17833 0.63484 1.00000
Te4 Te 0.54927 0.67833 0.36516 1.00000
Br1 Br 0.66076 0.85159 0.88539 1.00000
Br2 Br 0.83924 0.35159 0.11461 1.00000
Br3 Br 0.33924 0.14841 0.11461 1.00000
Br4 Br 0.16076 0.64841 0.88539 1.00000
Pd1 Pd 0.85565 0.81063 0.62645 1.00000
Pd2 Pd 0.64435 0.31063 0.37355 1.00000
Pd3 Pd 0.14435 0.18937 0.37355 1.00000
Pd4 Pd 0.35565 0.68937 0.62645 1.00000
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