CsMoH6
Alexandria ALEXAlex-ID: agm079288709 · 空间群: Pm (#6)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC6_1177_spg12
CsH10 MoH Cs3MoH8
2025-06-27 10:56:39
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079288709).
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 agm079288709
data_agm079288709
_cell_length_a 5.11947
_cell_length_b 3.68604
_cell_length_c 8.45886
_cell_angle_alpha 64.32733
_cell_angle_beta 53.37039
_cell_angle_gamma 43.87888
_cell_volume 88.78898
_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 0.14050 0.99492 0.39846 1.00000
Mo1 Mo 0.06953 0.04557 0.91546 1.00000
H1 H 0.99492 0.54356 0.99467 1.00000
H2 H 0.42653 0.95765 0.65520 1.00000
H3 H 0.51268 0.47991 0.03556 1.00000
H4 H 0.87245 0.98144 0.17930 1.00000
H5 H 0.87084 0.14683 0.78535 1.00000
H6 H 0.86255 0.60013 0.78599 1.00000
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