NaHfI5
Alexandria ALEXAlex-ID: agm005755205 · 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
ABC5_420_spg15
HfI4 NaI
2023-07-14 14:54:17.411124
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005755205).
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 agm005755205
data_agm005755205
_cell_length_a 8.17973
_cell_length_b 8.17973
_cell_length_c 11.66630
_cell_angle_alpha 108.79027
_cell_angle_beta 108.79027
_cell_angle_gamma 98.32708
_cell_volume 672.13832
_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
Na1 Na 0.92187 0.57813 0.25000 1.00000
Na2 Na 0.07813 0.42187 0.75000 1.00000
Hf1 Hf 0.00000 0.00000 0.00000 1.00000
Hf2 Hf 0.50000 0.50000 0.50000 1.00000
I1 I 0.80017 0.84214 0.11417 1.00000
I2 I 0.67874 0.24072 0.43418 1.00000
I3 I 0.34214 0.30017 0.61417 1.00000
I4 I 0.17837 0.32163 0.25000 1.00000
I5 I 0.25928 0.82126 0.06582 1.00000
I6 I 0.74072 0.17874 0.93418 1.00000
I7 I 0.82163 0.67837 0.75000 1.00000
I8 I 0.65786 0.69983 0.38583 1.00000
I9 I 0.32126 0.75928 0.56582 1.00000
I10 I 0.19983 0.15786 0.88583 1.00000
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