Al4H8C
Alexandria ALEXAlex-ID: agm097632042 · 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_813_spg1
AlH3 H4C Al
2025-04-29 23:34:06
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097632042).
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 agm097632042
data_agm097632042
_cell_length_a 7.84419
_cell_length_b 5.37339
_cell_length_c 5.17354
_cell_angle_alpha 108.40877
_cell_angle_beta 93.44801
_cell_angle_gamma 105.56535
_cell_volume 196.79710
_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
Al1 Al 0.86681 0.02115 0.00317 1.00000
Al2 Al 0.99083 0.45839 0.49434 1.00000
Al3 Al 0.98524 0.57953 0.03083 1.00000
Al4 Al 0.95958 0.93607 0.47950 1.00000
H1 H 0.31531 0.31038 0.23626 1.00000
H2 H 0.83170 0.45336 0.72063 1.00000
H3 H 0.77502 0.67576 0.27752 1.00000
H4 H 0.55402 0.99503 0.77966 1.00000
H5 H 0.54328 0.97761 0.11711 1.00000
H6 H 0.14270 0.55538 0.79696 1.00000
H7 H 0.38855 0.44585 0.29707 1.00000
H8 H 0.54705 0.68280 0.83946 1.00000
C1 C 0.59992 0.90870 0.92749 1.00000
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