HfI5
Alexandria ALEXAlex-ID: agm002154679 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5_106_spg2
HfI4 I
2023-03-26 00:18:03.506300
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002154679).
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 agm002154679
data_agm002154679
_cell_length_a 9.93545
_cell_length_b 8.56470
_cell_length_c 9.66238
_cell_angle_alpha 115.87402
_cell_angle_beta 79.06097
_cell_angle_gamma 125.40708
_cell_volume 600.73544
_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
I1 I 0.88163 0.31710 0.26192 1.00000
I2 I 0.83242 0.79319 0.08455 1.00000
I3 I 0.31623 0.08541 0.20559 1.00000
I4 I 0.68377 0.91459 0.79441 1.00000
I5 I 0.16758 0.20681 0.91545 1.00000
I6 I 0.11837 0.68290 0.73808 1.00000
I7 I 0.38043 0.65354 0.34705 1.00000
I8 I 0.03361 0.20857 0.53808 1.00000
I9 I 0.61957 0.34646 0.65295 1.00000
I10 I 0.96639 0.79143 0.46192 1.00000
Hf1 Hf 0.13604 0.24174 0.22717 1.00000
Hf2 Hf 0.86396 0.75826 0.77283 1.00000
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