Tl2P3H2
Alexandria ALEXAlex-ID: agm006249095 · 空间群: P2_1 (#4)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C3_3244_spg4
TlP5 PH3 Tl
2024-02-20 21:04:49
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006249095).
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 agm006249095
data_agm006249095
_cell_length_a 7.65782
_cell_length_b 5.81102
_cell_length_c 7.49230
_cell_angle_alpha 74.17590
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 320.77064
_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 0.88894 0.18131 0.72633 1.00000
Tl2 Tl 0.38894 0.81869 0.27367 1.00000
Tl3 Tl 0.00147 0.30170 0.25167 1.00000
Tl4 Tl 0.50147 0.69830 0.74833 1.00000
P1 P 0.43872 0.31485 0.30184 1.00000
P2 P 0.93872 0.68515 0.69816 1.00000
P3 P 0.56387 0.09881 0.94004 1.00000
P4 P 0.06387 0.90119 0.05996 1.00000
P5 P 0.13775 0.63082 0.91532 1.00000
P6 P 0.63775 0.36918 0.08468 1.00000
H1 H 0.04975 0.70773 0.53872 1.00000
H2 H 0.54975 0.29227 0.46128 1.00000
H3 H 0.91946 0.78464 0.17361 1.00000
H4 H 0.41946 0.21536 0.82639 1.00000
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