CsCa(BH4)4
Alexandria ALEXAlex-ID: agm006753243 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4D16_1_spg63
CsCa(BH4)3 Ca(BH6)2 Cs(BH)6 BH9
2025-02-04 20:46:04
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006753243).
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 agm006753243
data_agm006753243
_cell_length_a 6.51505
_cell_length_b 6.51505
_cell_length_c 12.33231
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 104.09415
_cell_volume 507.69820
_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 0.00000 0.00000 0.50000 1.00000
Cs2 Cs 0.00000 0.00000 0.00000 1.00000
Ca1 Ca 0.39310 0.60690 0.25000 1.00000
Ca2 Ca 0.60690 0.39310 0.75000 1.00000
B1 B 0.32270 0.67730 0.03461 1.00000
B2 B 0.67730 0.32270 0.96539 1.00000
B3 B 0.32270 0.67730 0.46539 1.00000
B4 B 0.67730 0.32270 0.53461 1.00000
B5 B 0.29337 0.20477 0.25000 1.00000
B6 B 0.20477 0.29337 0.75000 1.00000
B7 B 0.70663 0.79523 0.75000 1.00000
B8 B 0.79523 0.70663 0.25000 1.00000
H1 H 0.18158 0.55877 0.08533 1.00000
H2 H 0.55877 0.18158 0.91467 1.00000
H3 H 0.18158 0.55877 0.41467 1.00000
H4 H 0.55877 0.18158 0.58533 1.00000
H5 H 0.81842 0.44123 0.91467 1.00000
H6 H 0.44123 0.81842 0.08533 1.00000
H7 H 0.81842 0.44123 0.58533 1.00000
H8 H 0.44123 0.81842 0.41467 1.00000
H9 H 0.39560 0.27963 0.16926 1.00000
H10 H 0.27963 0.39560 0.83074 1.00000
H11 H 0.39560 0.27963 0.33074 1.00000
H12 H 0.27963 0.39560 0.66926 1.00000
H13 H 0.60440 0.72037 0.83074 1.00000
H14 H 0.72037 0.60440 0.16926 1.00000
H15 H 0.60440 0.72037 0.66926 1.00000
H16 H 0.72037 0.60440 0.33074 1.00000
H17 H 0.27909 0.72091 0.94415 1.00000
H18 H 0.72091 0.27909 0.05585 1.00000
H19 H 0.27909 0.72091 0.55585 1.00000
H20 H 0.72091 0.27909 0.44415 1.00000
H21 H 0.45315 0.54685 0.00950 1.00000
H22 H 0.54685 0.45315 0.99050 1.00000
H23 H 0.45315 0.54685 0.49050 1.00000
H24 H 0.54685 0.45315 0.50950 1.00000
H25 H 0.26363 0.01305 0.25000 1.00000
H26 H 0.01305 0.26363 0.75000 1.00000
H27 H 0.73637 0.98695 0.75000 1.00000
H28 H 0.98695 0.73637 0.25000 1.00000
H29 H 0.12367 0.25892 0.25000 1.00000
H30 H 0.25892 0.12367 0.75000 1.00000
H31 H 0.87633 0.74108 0.75000 1.00000
H32 H 0.74108 0.87633 0.25000 1.00000
