Ca(BH)2
Alexandria ALEXAlex-ID: agm005257969 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_3935_spg62
CaB6 Ca(BH)12 CaH2
2023-05-08 01:12:52.180098
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005257969).
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 agm005257969
data_agm005257969
_cell_length_a 3.20480
_cell_length_b 3.46048
_cell_length_c 17.12643
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 189.93458
_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 0.25000 0.45638 0.61453 1.00000
Ca2 Ca 0.25000 0.04362 0.11453 1.00000
Ca3 Ca 0.75000 0.54362 0.38547 1.00000
Ca4 Ca 0.75000 0.95638 0.88547 1.00000
B1 B 0.25000 0.94121 0.48888 1.00000
B2 B 0.25000 0.55879 0.98888 1.00000
B3 B 0.75000 0.05879 0.51112 1.00000
B4 B 0.75000 0.44121 0.01112 1.00000
B5 B 0.25000 0.14148 0.26229 1.00000
B6 B 0.25000 0.35852 0.76229 1.00000
B7 B 0.75000 0.85852 0.73771 1.00000
B8 B 0.75000 0.64148 0.23771 1.00000
H1 H 0.25000 0.38493 0.83574 1.00000
H2 H 0.25000 0.11507 0.33574 1.00000
H3 H 0.75000 0.61507 0.16426 1.00000
H4 H 0.75000 0.88493 0.66426 1.00000
H5 H 0.25000 0.60895 0.46333 1.00000
H6 H 0.25000 0.89105 0.96333 1.00000
H7 H 0.75000 0.39105 0.53667 1.00000
H8 H 0.75000 0.10895 0.03667 1.00000
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