Tl2GaPdF6
Alexandria ALEXAlex-ID: agm004937751 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_394_spg166
TlGaF4 TlF2 Pd
2022-07-22 23:48:45.677188
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004937751).
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 agm004937751
data_agm004937751
_cell_length_a 6.02254
_cell_length_b 6.02254
_cell_length_c 11.58873
_cell_angle_alpha 74.93915
_cell_angle_beta 74.93915
_cell_angle_gamma 60.00000
_cell_volume 347.24845
_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 0.86954 0.86954 0.39139 1.00000
Tl2 Tl 0.13046 0.13046 0.60861 1.00000
Tl3 Tl 0.71135 0.71135 0.86596 1.00000
Tl4 Tl 0.28865 0.28865 0.13404 1.00000
Ga1 Ga 0.00000 0.00000 0.00000 1.00000
Ga2 Ga 0.50000 0.50000 0.50000 1.00000
Pd1 Pd 0.59141 0.59141 0.22578 1.00000
Pd2 Pd 0.40859 0.40859 0.77422 1.00000
F1 F 0.83588 0.38287 0.39837 1.00000
F2 F 0.38287 0.83588 0.39837 1.00000
F3 F 0.38287 0.38287 0.39837 1.00000
F4 F 0.16412 0.61713 0.60163 1.00000
F5 F 0.61713 0.16412 0.60163 1.00000
F6 F 0.61713 0.61713 0.60163 1.00000
F7 F 0.72769 0.18565 0.90100 1.00000
F8 F 0.18565 0.72769 0.90100 1.00000
F9 F 0.18565 0.18565 0.90100 1.00000
F10 F 0.27231 0.81435 0.09900 1.00000
F11 F 0.81435 0.27231 0.09900 1.00000
F12 F 0.81435 0.81435 0.09900 1.00000
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