Cs3Cd3Pt2
Alexandria ALEXAlex-ID: agm009797697 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C3_180_spg63
CsCd3Pt2 Cs
2024-03-23 23:02:09.261082
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009797697).
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 agm009797697
data_agm009797697
_cell_length_a 7.23270
_cell_length_b 7.23270
_cell_length_c 18.71555
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 141.59482
_cell_volume 608.20309
_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 0.16077 0.83923 0.91054 1.00000
Cs2 Cs 0.83923 0.16077 0.41054 1.00000
Cs3 Cs 0.16077 0.83923 0.58946 1.00000
Cs4 Cs 0.83923 0.16077 0.08946 1.00000
Cs5 Cs 0.48755 0.51245 0.75000 1.00000
Cs6 Cs 0.51245 0.48755 0.25000 1.00000
Cd1 Cd 0.42984 0.57016 0.93823 1.00000
Cd2 Cd 0.57016 0.42984 0.43823 1.00000
Cd3 Cd 0.42984 0.57016 0.56177 1.00000
Cd4 Cd 0.57016 0.42984 0.06177 1.00000
Cd5 Cd 0.78355 0.21645 0.75000 1.00000
Cd6 Cd 0.21645 0.78355 0.25000 1.00000
Pt1 Pt 0.12649 0.87351 0.38102 1.00000
Pt2 Pt 0.87351 0.12649 0.88102 1.00000
Pt3 Pt 0.12649 0.87351 0.11898 1.00000
Pt4 Pt 0.87351 0.12649 0.61898 1.00000
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