Ca(BH)2
Alexandria ALEXAlex-ID: agm005291334 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_3936_spg12
CaB6 Ca(BH)12 CaH2
2023-05-08 01:07:11.452437
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005291334).
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 agm005291334
data_agm005291334
_cell_length_a 3.55766
_cell_length_b 3.34910
_cell_length_c 16.69840
_cell_angle_alpha 85.63039
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 198.38190
_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 0.50056 0.78850 0.38602 1.00000
Ca2 Ca 0.00056 0.21150 0.11398 1.00000
Ca3 Ca 0.49944 0.21150 0.61398 1.00000
Ca4 Ca 0.99944 0.78850 0.88602 1.00000
B1 B 0.00007 0.74934 0.50724 1.00000
B2 B 0.50007 0.25066 0.99276 1.00000
B3 B 0.99993 0.25066 0.49276 1.00000
B4 B 0.49993 0.74934 0.00724 1.00000
B5 B 0.49898 0.88751 0.75386 1.00000
B6 B 0.99898 0.11249 0.74614 1.00000
B7 B 0.50102 0.11249 0.24614 1.00000
B8 B 0.00102 0.88751 0.25386 1.00000
H1 H 0.49872 0.67111 0.69625 1.00000
H2 H 0.99872 0.32889 0.80375 1.00000
H3 H 0.50128 0.32889 0.30375 1.00000
H4 H 0.00128 0.67111 0.19625 1.00000
H5 H 0.99910 0.35839 0.68679 1.00000
H6 H 0.49910 0.64161 0.81321 1.00000
H7 H 0.00090 0.64161 0.31321 1.00000
H8 H 0.50090 0.35839 0.18679 1.00000
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