Ga(BH3)2
Alexandria ALEXAlex-ID: agm005682193 · 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
AB2C6_1713_spg12
Ga(BH)6 BH9 Ga
2023-06-14 17:37:45.586125
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005682193).
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 agm005682193
data_agm005682193
_cell_length_a 6.31420
_cell_length_b 4.21789
_cell_length_c 6.69480
_cell_angle_alpha 42.81270
_cell_angle_beta 62.37608
_cell_angle_gamma 42.03841
_cell_volume 79.84027
_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
Ga1 Ga 1.00000 0.00000 0.99999 1.00000
B1 B 0.64504 0.05230 0.65810 1.00000
B2 B 0.35496 0.94769 0.34190 1.00000
H1 H 0.20580 0.09064 0.49658 1.00000
H2 H 0.54408 0.02732 0.21423 1.00000
H3 H 0.78283 0.97743 0.78758 1.00000
H4 H 0.79420 0.90939 0.50342 1.00000
H5 H 0.45592 0.97269 0.78577 1.00000
H6 H 0.21718 0.02254 0.21243 1.00000
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