TlPdF4
Alexandria ALEXAlex-ID: agm005779451 · 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
ABC4_828_spg15
TlPdF4
2023-08-05 01:36:55.033207
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005779451).
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 agm005779451
data_agm005779451
_cell_length_a 5.86860
_cell_length_b 5.47276
_cell_length_c 7.89882
_cell_angle_alpha 69.74597
_cell_angle_beta 61.36302
_cell_angle_gamma 90.02291
_cell_volume 204.58407
_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 0.75007 0.22888 0.99986 1.00000
Tl2 Tl 0.24993 0.77112 0.00014 1.00000
Pd1 Pd 0.50000 0.50000 0.50000 1.00000
Pd2 Pd 0.00000 0.00000 0.50000 1.00000
F1 F 0.28855 0.46315 0.79381 1.00000
F2 F 0.21152 0.25683 0.20608 1.00000
F3 F 0.71145 0.53685 0.20619 1.00000
F4 F 0.78848 0.74317 0.79392 1.00000
F5 F 0.22268 0.17460 0.58502 1.00000
F6 F 0.27726 0.75960 0.41497 1.00000
F7 F 0.77732 0.82540 0.41498 1.00000
F8 F 0.72274 0.24040 0.58503 1.00000
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