Pa2Tl2Cl2O5
Alexandria ALEXAlex-ID: agm004487409 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C2D5_7_spg139
Pa2O5 TlCl
2022-06-17 09:43:30.691004
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004487409).
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
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# CIF generated by HEAS from Alexandria entry agm004487409
data_agm004487409
_cell_length_a 4.32630
_cell_length_b 4.32630
_cell_length_c 13.65255
_cell_angle_alpha 99.11652
_cell_angle_beta 99.11652
_cell_angle_gamma 90.00000
_cell_volume 249.03516
_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 0.07933 0.07933 0.15867 1.00000
Pa2 Pa 0.92067 0.92067 0.84133 1.00000
Tl1 Tl 0.32635 0.32635 0.65271 1.00000
Tl2 Tl 0.67365 0.67365 0.34729 1.00000
Cl1 Cl 0.19000 0.19000 0.38000 1.00000
Cl2 Cl 0.81000 0.81000 0.62000 1.00000
O1 O 0.00000 0.00000 0.00000 1.00000
O2 O 0.58867 0.08867 0.17734 1.00000
O3 O 0.91133 0.41133 0.82266 1.00000
O4 O 0.08867 0.58867 0.17734 1.00000
O5 O 0.41133 0.91133 0.82266 1.00000
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