Tl2PCl5O
Alexandria ALEXAlex-ID: agm005167635 · 空间群: I4mm (#107)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_4_spg107
PCl3O TlCl
2023-01-17 17:43:53.087265
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005167635).
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 agm005167635
data_agm005167635
_cell_length_a 6.93112
_cell_length_b 6.93112
_cell_length_c 6.93112
_cell_angle_alpha 89.48316
_cell_angle_beta 120.29885
_cell_angle_gamma 120.29885
_cell_volume 234.37456
_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 0.50000 0.25089 0.75089 1.00000
Tl2 Tl 0.50000 0.75089 0.25089 1.00000
P1 P 0.00000 0.97375 0.97375 1.00000
Cl1 Cl 0.46250 0.22981 0.22981 1.00000
Cl2 Cl 0.53750 0.76731 0.76731 1.00000
Cl3 Cl 0.00000 0.76731 0.22981 1.00000
Cl4 Cl 0.00000 0.22981 0.76731 1.00000
Cl5 Cl 0.00000 0.20965 0.20965 1.00000
O1 O 1.00000 0.82063 0.82063 1.00000
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