CaBH8
Alexandria ALEXAlex-ID: agm097764033 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC8_404_spg1
Ca(BH6)2 CaH10 CaH2
2025-04-29 23:19:14
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097764033).
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 agm097764033
data_agm097764033
_cell_length_a 6.59098
_cell_length_b 5.35872
_cell_length_c 6.00332
_cell_angle_alpha 88.67062
_cell_angle_beta 71.30632
_cell_angle_gamma 103.90301
_cell_volume 193.80184
_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 0.38391 0.01243 0.33999 1.00000
Ca2 Ca 0.67944 0.63101 0.62675 1.00000
B1 B 0.48566 0.04725 0.79724 1.00000
B2 B 0.47689 0.54067 0.34384 1.00000
H1 H 0.84076 0.71067 0.96093 1.00000
H2 H 0.02046 0.86134 0.45613 1.00000
H3 H 0.51760 0.24462 0.89616 1.00000
H4 H 0.93776 0.32628 0.57897 1.00000
H5 H 0.50451 0.87365 0.92149 1.00000
H6 H 0.37565 0.47342 0.20720 1.00000
H7 H 0.62955 0.07721 0.60102 1.00000
H8 H 0.36581 0.41644 0.54011 1.00000
H9 H 0.29939 0.99359 0.78497 1.00000
H10 H 0.65435 0.47509 0.27782 1.00000
H11 H 0.93293 0.77165 0.84513 1.00000
H12 H 0.01142 0.46272 0.53289 1.00000
H13 H 0.80672 0.16048 0.14589 1.00000
H14 H 0.14878 0.43903 0.89772 1.00000
H15 H 0.77362 0.01481 0.18531 1.00000
H16 H 0.15478 0.46764 0.01766 1.00000
获取直接链接