CaH6
Alexandria ALEXAlex-ID: agm094835009 · 空间群: Cc (#9)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6_38_spg15
CaH10 CaH2
2025-05-27 01:10:26
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm094835009).
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
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# CIF generated by HEAS from Alexandria entry agm094835009
data_agm094835009
_cell_length_a 4.43577
_cell_length_b 4.43592
_cell_length_c 6.73035
_cell_angle_alpha 106.59683
_cell_angle_beta 106.64096
_cell_angle_gamma 99.45352
_cell_volume 117.15142
_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
Ca1 Ca 0.59446 0.58660 0.00016 1.00000
Ca2 Ca 0.83618 0.34404 0.50002 1.00000
H1 H 0.29163 0.97689 0.22270 1.00000
H2 H 0.68044 0.15138 0.12063 1.00000
H3 H 0.76284 0.07537 0.77444 1.00000
H4 H 0.03564 0.56024 0.88006 1.00000
H5 H 0.81026 0.78561 0.38018 1.00000
H6 H 0.32605 0.51327 0.27440 1.00000
H7 H 0.40113 0.43006 0.62052 1.00000
H8 H 0.22727 0.04232 0.72302 1.00000
H9 H 0.22748 0.98918 0.82181 1.00000
H10 H 0.64663 0.92104 0.68027 1.00000
H11 H 0.17169 0.39669 0.18038 1.00000
H12 H 0.23830 0.97731 0.32142 1.00000
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