CsHO
Alexandria ALEXAlex-ID: agm080491204 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_7473_spg148
CsHO
2025-02-24 13:50:46
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080491204).
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 agm080491204
data_agm080491204
_cell_length_a 7.73293
_cell_length_b 7.74787
_cell_length_c 7.75234
_cell_angle_alpha 98.94246
_cell_angle_beta 98.85092
_cell_angle_gamma 98.90119
_cell_volume 445.70438
_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 0.59345 0.28548 0.11043 1.00000
Cs2 Cs 0.40655 0.71452 0.88957 1.00000
Cs3 Cs 0.11098 0.59328 0.28610 1.00000
Cs4 Cs 0.88902 0.40672 0.71390 1.00000
Cs5 Cs 0.28577 0.11044 0.59388 1.00000
Cs6 Cs 0.71423 0.88956 0.40612 1.00000
H1 H 0.01338 0.82669 0.73626 1.00000
H2 H 0.98662 0.17331 0.26374 1.00000
H3 H 0.73778 0.01416 0.82628 1.00000
H4 H 0.26222 0.98584 0.17372 1.00000
H5 H 0.82764 0.73654 0.01528 1.00000
H6 H 0.17236 0.26346 0.98472 1.00000
O1 O 0.36834 0.94746 0.22865 1.00000
O2 O 0.63165 0.05254 0.77135 1.00000
O3 O 0.22852 0.36903 0.94648 1.00000
O4 O 0.77148 0.63097 0.05352 1.00000
O5 O 0.94743 0.22879 0.36905 1.00000
O6 O 0.05257 0.77121 0.63095 1.00000
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