U2HSe2
Alexandria ALEXAlex-ID: agm005935652 · 空间群: I4_1/amd (#141)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_1413_spg141
UHSe U2Se U2HSe3
2023-07-10 11:56:31.381029
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005935652).
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 agm005935652
data_agm005935652
_cell_length_a 3.93904
_cell_length_b 3.93904
_cell_length_c 14.82177
_cell_angle_alpha 97.63605
_cell_angle_beta 97.63605
_cell_angle_gamma 90.00000
_cell_volume 225.87824
_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 0.96405 0.46405 0.92811 1.00000
U2 U 0.71405 0.71405 0.42811 1.00000
U3 U 0.28595 0.28595 0.57189 1.00000
U4 U 0.53595 0.03595 0.07189 1.00000
H1 H 0.50000 0.50000 0.00000 1.00000
H2 H 0.75000 0.25000 0.50000 1.00000
Se1 Se 0.81881 0.81881 0.63762 1.00000
Se2 Se 0.06881 0.56881 0.13762 1.00000
Se3 Se 0.43119 0.93119 0.86238 1.00000
Se4 Se 0.18119 0.18119 0.36238 1.00000
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