Cs2H7Pt
Alexandria ALEXAlex-ID: agm007299103 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_340_spg15
Cs2H6Pt H2
2024-02-10 17:29:48
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007299103).
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 agm007299103
data_agm007299103
_cell_length_a 7.78764
_cell_length_b 7.78764
_cell_length_c 7.78764
_cell_angle_alpha 118.75146
_cell_angle_beta 108.76237
_cell_angle_gamma 101.38174
_cell_volume 355.06282
_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 0.28529 0.78529 0.00000 1.00000
Cs2 Cs 0.78529 0.78529 0.50000 1.00000
Cs3 Cs 0.21471 0.21471 0.50000 1.00000
Cs4 Cs 0.71471 0.21471 0.00000 1.00000
H1 H 0.91832 0.43072 0.51240 1.00000
H2 H 0.41832 0.90592 0.48760 1.00000
H3 H 0.43414 0.69150 0.62563 1.00000
H4 H 0.66470 0.40291 0.73821 1.00000
H5 H 0.75000 0.09771 0.34771 1.00000
H6 H 0.93414 0.30850 0.74264 1.00000
H7 H 0.83530 0.57351 0.73821 1.00000
H8 H 0.16470 0.42649 0.26179 1.00000
H9 H 0.06586 0.69150 0.25736 1.00000
H10 H 0.25000 0.90229 0.65229 1.00000
H11 H 0.33530 0.59709 0.26179 1.00000
H12 H 0.56586 0.30850 0.37437 1.00000
H13 H 0.58168 0.09408 0.51240 1.00000
H14 H 0.08168 0.56928 0.48760 1.00000
Pt1 Pt 0.75000 0.31111 0.56111 1.00000
Pt2 Pt 0.25000 0.68889 0.43889 1.00000
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