Ga2B2H7
Alexandria ALEXAlex-ID: agm006308484 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C7_962_spg8
Ga(BH)6 BH9 Ga
2024-02-21 20:27:35
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006308484).
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 agm006308484
data_agm006308484
_cell_length_a 4.77272
_cell_length_b 8.55238
_cell_length_c 4.68519
_cell_angle_alpha 88.89497
_cell_angle_beta 120.07355
_cell_angle_gamma 112.00125
_cell_volume 150.02470
_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 0.60618 0.02956 0.80287 1.00000
Ga2 Ga 0.39382 0.97044 0.19713 1.00000
B1 B 0.61660 0.51653 0.21985 1.00000
B2 B 0.38340 0.48347 0.78015 1.00000
H1 H 0.36839 0.60490 0.65192 1.00000
H2 H 0.24538 0.34117 0.61714 1.00000
H3 H 0.63161 0.39510 0.34808 1.00000
H4 H 0.75462 0.65883 0.38286 1.00000
H5 H 0.00000 0.00000 0.00000 1.00000
H6 H 0.27799 0.47883 0.99340 1.00000
H7 H 0.72201 0.52117 0.00660 1.00000
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