Tl7As3P
Alexandria ALEXAlex-ID: agm005990348 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C7_237_spg8
Tl TlAs TlP5
2023-08-12 08:53:25.821256
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005990348).
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 agm005990348
data_agm005990348
_cell_length_a 7.95781
_cell_length_b 7.87382
_cell_length_c 7.31310
_cell_angle_alpha 70.59978
_cell_angle_beta 57.03827
_cell_angle_gamma 59.64651
_cell_volume 330.72868
_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 0.37720 0.91825 0.32734 1.00000
Tl2 Tl 0.25171 0.56488 0.93170 1.00000
Tl3 Tl 0.88237 0.94102 0.29424 1.00000
Tl4 Tl 0.29170 0.10016 0.87701 1.00000
Tl5 Tl 0.73114 0.10016 0.87701 1.00000
Tl6 Tl 0.41843 0.41580 0.32504 1.00000
Tl7 Tl 0.84072 0.41580 0.32504 1.00000
As1 As 0.05078 0.27533 0.62311 1.00000
As2 As 0.57821 0.74092 0.64096 1.00000
As3 As 0.03991 0.74092 0.64096 1.00000
P1 P 0.81215 0.56930 0.80640 1.00000
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