Hf3HSe5
Alexandria ALEXAlex-ID: agm003563750 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C5_230_spg12
HfHSe HfSe2
2022-03-24 21:58:08.560096
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003563750).
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 agm003563750
data_agm003563750
_cell_length_a 7.48692
_cell_length_b 7.48692
_cell_length_c 9.72399
_cell_angle_alpha 66.30491
_cell_angle_beta 66.30491
_cell_angle_gamma 74.60346
_cell_volume 453.51053
_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
Hf1 Hf 0.66779 0.66779 0.82779 1.00000
Hf2 Hf 0.67289 0.67289 0.32882 1.00000
Hf3 Hf 0.00000 0.00000 0.00000 1.00000
Hf4 Hf 0.00000 0.00000 0.50000 1.00000
Hf5 Hf 0.33221 0.33221 0.17221 1.00000
Hf6 Hf 0.32711 0.32711 0.67118 1.00000
H1 H 0.13001 0.13001 0.76350 1.00000
H2 H 0.86999 0.86999 0.23650 1.00000
Se1 Se 0.97039 0.37989 0.36448 1.00000
Se2 Se 0.29241 0.70759 0.00000 1.00000
Se3 Se 0.77324 0.77324 0.01613 1.00000
Se4 Se 0.44787 0.44787 0.35475 1.00000
Se5 Se 0.55213 0.55213 0.64525 1.00000
Se6 Se 0.22676 0.22676 0.98387 1.00000
Se7 Se 0.37989 0.97039 0.36448 1.00000
Se8 Se 0.70759 0.29241 0.00000 1.00000
Se9 Se 0.02961 0.62011 0.63552 1.00000
Se10 Se 0.62011 0.02961 0.63552 1.00000
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