AlH2I3
Alexandria ALEXAlex-ID: agm005666484 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_1016_spg15
AlH9 H9I AlI3
2023-07-12 11:10:08.898767
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005666484).
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 agm005666484
data_agm005666484
_cell_length_a 7.85257
_cell_length_b 7.85257
_cell_length_c 7.51963
_cell_angle_alpha 82.39232
_cell_angle_beta 82.39232
_cell_angle_gamma 83.08459
_cell_volume 453.05029
_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 0.07412 0.92588 0.25000 1.00000
Al2 Al 0.92588 0.07412 0.75000 1.00000
H1 H 0.82276 0.48462 0.31358 1.00000
H2 H 0.48462 0.82276 0.81358 1.00000
H3 H 0.51538 0.17724 0.18642 1.00000
H4 H 0.17724 0.51538 0.68642 1.00000
I1 I 0.68451 0.31549 0.75000 1.00000
I2 I 0.31549 0.68451 0.25000 1.00000
I3 I 0.09797 0.20589 0.02535 1.00000
I4 I 0.79411 0.90203 0.47465 1.00000
I5 I 0.20589 0.09797 0.52535 1.00000
I6 I 0.90203 0.79411 0.97465 1.00000
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