CdSnH4Br
Alexandria ALEXAlex-ID: agm007655593 · 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
ABCD4_1139_spg12
CdH4 SnH2 Cd(HBr)2 Sn
2024-02-08 08:22:24
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007655593).
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 agm007655593
data_agm007655593
_cell_length_a 6.80462
_cell_length_b 6.80462
_cell_length_c 7.94984
_cell_angle_alpha 64.51182
_cell_angle_beta 64.51182
_cell_angle_gamma 64.02897
_cell_volume 285.14272
_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
Cd1 Cd 0.13389 0.13389 0.90568 1.00000
Cd2 Cd 0.86611 0.86611 0.09432 1.00000
Sn1 Sn 0.76212 0.76212 0.67154 1.00000
Sn2 Sn 0.23788 0.23788 0.32846 1.00000
H1 H 0.17071 0.17071 0.58149 1.00000
H2 H 0.82929 0.82929 0.41851 1.00000
H3 H 0.13947 0.53256 0.23918 1.00000
H4 H 0.10643 0.10643 0.28539 1.00000
H5 H 0.46744 0.86053 0.76082 1.00000
H6 H 0.53256 0.13947 0.23918 1.00000
H7 H 0.89357 0.89357 0.71461 1.00000
H8 H 0.86053 0.46744 0.76082 1.00000
Br1 Br 0.61800 0.61800 0.19037 1.00000
Br2 Br 0.38200 0.38200 0.80963 1.00000
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