Cs2Cd(In4Pt)3
Alexandria ALEXAlex-ID: agm004495089 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D12_99_spg166
CdIn6 CsIn3 CsCd11 In2Pt
2022-06-19 03:13:39.253585
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004495089).
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 agm004495089
data_agm004495089
_cell_length_a 8.99669
_cell_length_b 8.99669
_cell_length_c 8.99669
_cell_angle_alpha 70.18518
_cell_angle_beta 70.18518
_cell_angle_gamma 70.18518
_cell_volume 623.52304
_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 0.59613 0.59613 0.59613 1.00000
Cs2 Cs 0.40387 0.40387 0.40387 1.00000
Cd1 Cd 0.00000 0.00000 0.00000 1.00000
In1 In 0.26307 0.26307 0.92925 1.00000
In2 In 0.86899 0.86899 0.35959 1.00000
In3 In 0.35959 0.86899 0.86899 1.00000
In4 In 0.92925 0.26307 0.26307 1.00000
In5 In 0.86899 0.35959 0.86899 1.00000
In6 In 0.26307 0.92925 0.26307 1.00000
In7 In 0.73693 0.73693 0.07075 1.00000
In8 In 0.13101 0.13101 0.64041 1.00000
In9 In 0.64041 0.13101 0.13101 1.00000
In10 In 0.07075 0.73693 0.73693 1.00000
In11 In 0.13101 0.64041 0.13101 1.00000
In12 In 0.73693 0.07075 0.73693 1.00000
Pt1 Pt 0.50000 0.00000 0.00000 1.00000
Pt2 Pt 0.00000 0.50000 0.00000 1.00000
Pt3 Pt 0.00000 0.00000 0.50000 1.00000
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