U2As2H5
Alexandria ALEXAlex-ID: agm006424643 · 空间群: Amm2 (#38)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_200_spg38
AsH9 UAsH U4H15
2024-01-29 01:14:46.302930
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006424643).
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 agm006424643
data_agm006424643
_cell_length_a 9.20150
_cell_length_b 9.20150
_cell_length_c 9.20150
_cell_angle_alpha 156.81430
_cell_angle_beta 138.75629
_cell_angle_gamma 47.84444
_cell_volume 201.61196
_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
U1 U 0.43243 0.87913 0.55335 1.00000
U2 U 0.67422 0.12087 0.55330 1.00000
U3 U 0.93243 0.37908 0.55330 1.00000
U4 U 0.17422 0.62092 0.55335 1.00000
As1 As 0.88520 0.00000 0.88520 1.00000
As2 As 0.38520 0.50000 0.88520 1.00000
As3 As 0.94094 0.74997 0.19091 1.00000
As4 As 0.44094 0.25003 0.19097 1.00000
H1 H 0.81274 0.59133 0.22128 1.00000
H2 H 0.62995 0.40867 0.22141 1.00000
H3 H 0.31274 0.09146 0.22141 1.00000
H4 H 0.12995 0.90854 0.22128 1.00000
H5 H 0.72549 0.84370 0.88171 1.00000
H6 H 0.03801 0.15630 0.88179 1.00000
H7 H 0.22549 0.34378 0.88179 1.00000
H8 H 0.53801 0.65622 0.88171 1.00000
H9 H 0.19701 0.75019 0.44720 1.00000
H10 H 0.69701 0.24981 0.44683 1.00000
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