CsTl3Pt2
Alexandria ALEXAlex-ID: agm005802620 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2352_spg12
CsTlPt CsTl5Pt3
2023-08-17 13:56:53.326754
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005802620).
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 agm005802620
data_agm005802620
_cell_length_a 4.44295
_cell_length_b 9.24581
_cell_length_c 11.05612
_cell_angle_alpha 99.28865
_cell_angle_beta 78.40881
_cell_angle_gamma 76.09761
_cell_volume 421.24497
_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
Cs1 Cs 0.80297 0.64186 0.75220 1.00000
Cs2 Cs 0.19703 0.35814 0.24780 1.00000
Tl1 Tl 0.13388 0.00956 0.72269 1.00000
Tl2 Tl 0.86612 0.99044 0.27731 1.00000
Tl3 Tl 0.43756 0.26995 0.85492 1.00000
Tl4 Tl 0.56244 0.73005 0.14508 1.00000
Tl5 Tl 0.58923 0.26611 0.55544 1.00000
Tl6 Tl 0.41077 0.73389 0.44456 1.00000
Pt1 Pt 0.19458 0.57672 0.03413 1.00000
Pt2 Pt 0.80542 0.42328 0.96587 1.00000
Pt3 Pt 0.76916 0.92359 0.53808 1.00000
Pt4 Pt 0.23084 0.07641 0.46192 1.00000
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