Hf3NbSe8
Alexandria ALEXAlex-ID: agm071470145 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C8_21_spg212
NbSe2 HfSe2
2024-09-10 13:08:53.340987
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071470145).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm071470145
data_agm071470145
_cell_length_a 10.64539
_cell_length_b 10.64539
_cell_length_c 10.64539
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1206.38152
_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 0.12500 0.62875 0.62125 1.00000
Hf2 Hf 0.37500 0.37125 0.12125 1.00000
Hf3 Hf 0.87500 0.12875 0.87875 1.00000
Hf4 Hf 0.62500 0.87125 0.37875 1.00000
Hf5 Hf 0.62125 0.12500 0.62875 1.00000
Hf6 Hf 0.12125 0.37500 0.37125 1.00000
Hf7 Hf 0.87875 0.87500 0.12875 1.00000
Hf8 Hf 0.37875 0.62500 0.87125 1.00000
Hf9 Hf 0.62875 0.62125 0.12500 1.00000
Hf10 Hf 0.37125 0.12125 0.37500 1.00000
Hf11 Hf 0.12875 0.87875 0.87500 1.00000
Hf12 Hf 0.87125 0.37875 0.62500 1.00000
Nb1 Nb 0.12500 0.12500 0.12500 1.00000
Nb2 Nb 0.37500 0.87500 0.62500 1.00000
Nb3 Nb 0.87500 0.62500 0.37500 1.00000
Nb4 Nb 0.62500 0.37500 0.87500 1.00000
Se1 Se 0.12715 0.88036 0.62282 1.00000
Se2 Se 0.37285 0.11964 0.12282 1.00000
Se3 Se 0.87285 0.38036 0.87718 1.00000
Se4 Se 0.62715 0.61964 0.37718 1.00000
Se5 Se 0.62282 0.12715 0.88036 1.00000
Se6 Se 0.12282 0.37285 0.11964 1.00000
Se7 Se 0.87718 0.87285 0.38036 1.00000
Se8 Se 0.37718 0.62715 0.61964 1.00000
Se9 Se 0.88036 0.62282 0.12715 1.00000
Se10 Se 0.11964 0.12282 0.37285 1.00000
Se11 Se 0.38036 0.87718 0.87285 1.00000
Se12 Se 0.61964 0.37718 0.62715 1.00000
Se13 Se 0.13036 0.87715 0.12718 1.00000
Se14 Se 0.36964 0.12285 0.62718 1.00000
Se15 Se 0.63036 0.62285 0.87282 1.00000
Se16 Se 0.86964 0.37715 0.37282 1.00000
Se17 Se 0.37715 0.37282 0.86964 1.00000
Se18 Se 0.62285 0.87282 0.63036 1.00000
Se19 Se 0.12285 0.62718 0.36964 1.00000
Se20 Se 0.87715 0.12718 0.13036 1.00000
Se21 Se 0.87282 0.63036 0.62285 1.00000
Se22 Se 0.37282 0.86964 0.37715 1.00000
Se23 Se 0.12718 0.13036 0.87715 1.00000
Se24 Se 0.62718 0.36964 0.12285 1.00000
Se25 Se 0.87673 0.87673 0.87673 1.00000
Se26 Se 0.62327 0.12327 0.37673 1.00000
Se27 Se 0.12327 0.37673 0.62327 1.00000
Se28 Se 0.37673 0.62327 0.12327 1.00000
Se29 Se 0.12673 0.62673 0.87327 1.00000
Se30 Se 0.37327 0.37327 0.37327 1.00000
Se31 Se 0.62673 0.87327 0.12673 1.00000
Se32 Se 0.87327 0.12673 0.62673 1.00000
