In3BH12
Alexandria ALEXAlex-ID: agm071107259 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C12_394_spg1
BH9 In InH2
2024-08-13 17:47:14.748052
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071107259).
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 agm071107259
data_agm071107259
_cell_length_a 4.04928
_cell_length_b 9.35462
_cell_length_c 7.26955
_cell_angle_alpha 72.55926
_cell_angle_beta 106.67335
_cell_angle_gamma 97.71483
_cell_volume 251.31124
_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
In1 In 0.34979 0.40795 0.76362 1.00000
In2 In 0.98666 0.27199 0.27282 1.00000
In3 In 0.57738 0.64254 0.03164 1.00000
B1 B 0.91774 0.49372 0.83998 1.00000
H1 H 0.67111 0.02240 0.77118 1.00000
H2 H 0.27446 0.01806 0.11001 1.00000
H3 H 0.20918 0.70462 0.43222 1.00000
H4 H 0.89333 0.61783 0.71836 1.00000
H5 H 0.22658 0.32510 0.55266 1.00000
H6 H 0.96483 0.93467 0.49566 1.00000
H7 H 0.02408 0.50662 0.01203 1.00000
H8 H 0.35478 0.68735 0.39821 1.00000
H9 H 0.63008 0.43137 0.23844 1.00000
H10 H 0.64602 0.10455 0.72023 1.00000
H11 H 0.32895 0.96567 0.06423 1.00000
H12 H 0.94502 0.86555 0.57870 1.00000
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