CsInH4
Alexandria ALEXAlex-ID: agm005772168 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_2307_spg14
CsH10 CsInH2 In
2023-07-10 01:38:48.787059
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005772168).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005772168
data_agm005772168
_cell_length_a 7.93647
_cell_length_b 8.18409
_cell_length_c 8.15126
_cell_angle_alpha 90.00001
_cell_angle_beta 90.00000
_cell_angle_gamma 105.14480
_cell_volume 511.05846
_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 0.43368 0.20619 0.83399 1.00000
Cs2 Cs 0.06632 0.29381 0.33399 1.00000
Cs3 Cs 0.93368 0.70619 0.66601 1.00000
Cs4 Cs 0.56632 0.79381 0.16601 1.00000
In1 In 0.92796 0.18211 0.81131 1.00000
In2 In 0.57204 0.31789 0.31131 1.00000
In3 In 0.42796 0.68211 0.68869 1.00000
In4 In 0.07204 0.81789 0.18869 1.00000
H1 H 0.75526 0.01139 0.88339 1.00000
H2 H 0.05839 0.09758 0.67197 1.00000
H3 H 0.66972 0.17850 0.20047 1.00000
H4 H 0.43166 0.21074 0.46776 1.00000
H5 H 0.83028 0.32150 0.70047 1.00000
H6 H 0.06834 0.28926 0.96776 1.00000
H7 H 0.44161 0.40242 0.17197 1.00000
H8 H 0.74474 0.48861 0.38339 1.00000
H9 H 0.25526 0.51139 0.61661 1.00000
H10 H 0.55839 0.59758 0.82803 1.00000
H11 H 0.93166 0.71074 0.03224 1.00000
H12 H 0.16972 0.67850 0.29953 1.00000
H13 H 0.56834 0.78926 0.53224 1.00000
H14 H 0.33028 0.82150 0.79953 1.00000
H15 H 0.94161 0.90242 0.32803 1.00000
H16 H 0.24474 0.98861 0.11661 1.00000
