NaHI3
Alexandria ALEXAlex-ID: agm003708024 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_6222_spg14
H6I I NaI
2022-05-04 11:33:20.135387
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003708024).
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 agm003708024
data_agm003708024
_cell_length_a 9.38507
_cell_length_b 8.42560
_cell_length_c 11.14972
_cell_angle_alpha 90.00000
_cell_angle_beta 102.06251
_cell_angle_gamma 90.00000
_cell_volume 862.19527
_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 0.89745 0.55171 0.14237 1.00000
Na2 Na 0.60255 0.05171 0.35763 1.00000
Na3 Na 0.10255 0.44829 0.85763 1.00000
Na4 Na 0.39745 0.94829 0.64237 1.00000
H1 H 0.54004 0.78073 0.19053 1.00000
H2 H 0.95996 0.28073 0.30947 1.00000
H3 H 0.45996 0.21927 0.80947 1.00000
H4 H 0.04004 0.71927 0.69053 1.00000
I1 I 0.18717 0.64722 0.62708 1.00000
I2 I 0.31283 0.14722 0.87292 1.00000
I3 I 0.81283 0.35278 0.37292 1.00000
I4 I 0.68717 0.85278 0.12708 1.00000
I5 I 0.86908 0.76761 0.78355 1.00000
I6 I 0.63092 0.26761 0.71645 1.00000
I7 I 0.13092 0.23239 0.21645 1.00000
I8 I 0.36908 0.73239 0.28355 1.00000
I9 I 0.62431 0.75553 0.53207 1.00000
I10 I 0.87569 0.25553 0.96793 1.00000
I11 I 0.37569 0.24447 0.46793 1.00000
I12 I 0.12431 0.74447 0.03207 1.00000
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