Be4InH8
Alexandria ALEXAlex-ID: agm098466910 · 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
AB4C8_895_spg1
In BeH2
2025-04-29 23:49:55
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098466910).
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}
}
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# CIF generated by HEAS from Alexandria entry agm098466910
data_agm098466910
_cell_length_a 4.18631
_cell_length_b 4.18266
_cell_length_c 10.77445
_cell_angle_alpha 91.04218
_cell_angle_beta 89.38981
_cell_angle_gamma 119.30129
_cell_volume 164.49469
_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
Be1 Be 0.70417 0.75036 0.04867 1.00000
Be2 Be 0.70436 0.24974 0.02424 1.00000
Be3 Be 0.20393 0.25235 0.09405 1.00000
Be4 Be 0.20403 0.74936 0.02402 1.00000
In1 In 0.20572 0.24319 0.85568 1.00000
H1 H 0.55625 0.98528 0.47069 1.00000
H2 H 0.92749 0.70231 0.64886 1.00000
H3 H 0.86983 0.57771 0.32476 1.00000
H4 H 0.29939 0.35574 0.22919 1.00000
H5 H 0.81693 0.50365 0.62866 1.00000
H6 H 0.51645 0.87344 0.52820 1.00000
H7 H 0.10256 0.15739 0.22873 1.00000
H8 H 0.88888 0.59947 0.39426 1.00000
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