Be2Tl3F8
Alexandria ALEXAlex-ID: agm005646597 · 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
A2B3C8_159_spg166
BeTlF3 TlF2
2023-06-15 13:24:38.597451
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005646597).
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 agm005646597
data_agm005646597
_cell_length_a 5.61545
_cell_length_b 5.61544
_cell_length_c 8.13413
_cell_angle_alpha 69.80733
_cell_angle_beta 69.80732
_cell_angle_gamma 60.00004
_cell_volume 203.72456
_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
Be1 Be 0.38952 0.38952 0.83143 1.00000
Be2 Be 0.61048 0.61048 0.16857 1.00000
Tl1 Tl 0.00000 0.00000 0.00000 1.00000
Tl2 Tl 0.20882 0.20882 0.37354 1.00000
Tl3 Tl 0.79118 0.79118 0.62646 1.00000
F1 F 0.32095 0.32095 0.03715 1.00000
F2 F 0.67905 0.67905 0.96285 1.00000
F3 F 0.26168 0.71864 0.75800 1.00000
F4 F 0.71864 0.26168 0.75800 1.00000
F5 F 0.26168 0.26168 0.75800 1.00000
F6 F 0.28136 0.73832 0.24200 1.00000
F7 F 0.73832 0.28136 0.24200 1.00000
F8 F 0.73832 0.73832 0.24200 1.00000
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