Hf20Fe5I24
Alexandria ALEXAlex-ID: agm008608094 · 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
A5B20C24_0_spg2
HfFe Hf HfI3
2025-02-13 06:08:31.603643
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008608094).
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 agm008608094
data_agm008608094
_cell_length_a 12.18573
_cell_length_b 13.00028
_cell_length_c 13.97101
_cell_angle_alpha 104.26065
_cell_angle_beta 109.53216
_cell_angle_gamma 112.57364
_cell_volume 1738.43405
_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 0.50473 0.04684 0.70084 1.00000
Hf2 Hf 0.49527 0.95318 0.29913 1.00000
Hf3 Hf 0.71941 0.00804 0.63431 1.00000
Hf4 Hf 0.28062 0.99199 0.36569 1.00000
Hf5 Hf 0.81568 0.18471 0.89630 1.00000
Hf6 Hf 0.18431 0.81531 0.10363 1.00000
Hf7 Hf 0.49818 0.22564 0.58992 1.00000
Hf8 Hf 0.50177 0.77434 0.41013 1.00000
Hf9 Hf 0.71080 0.19977 0.52771 1.00000
Hf10 Hf 0.28916 0.80023 0.47227 1.00000
Hf11 Hf 0.79770 0.44581 0.72785 1.00000
Hf12 Hf 0.20232 0.55415 0.27220 1.00000
Hf13 Hf 0.96871 0.29898 0.76747 1.00000
Hf14 Hf 0.03139 0.70105 0.23251 1.00000
Hf15 Hf 0.64790 0.33463 0.85274 1.00000
Hf16 Hf 0.35205 0.66538 0.14727 1.00000
Hf17 Hf 0.10744 0.57977 0.91044 1.00000
Hf18 Hf 0.89257 0.42022 0.08956 1.00000
Hf19 Hf 0.88166 0.61040 0.97408 1.00000
Hf20 Hf 0.11833 0.38957 0.02593 1.00000
Fe1 Fe 0.50002 0.00002 0.49999 1.00000
Fe2 Fe 0.72343 0.20099 0.71536 1.00000
Fe3 Fe 0.27669 0.79910 0.28457 1.00000
Fe4 Fe 0.88824 0.41652 0.89978 1.00000
Fe5 Fe 0.11175 0.58346 0.10025 1.00000
I1 I 0.27499 0.83312 0.68762 1.00000
I2 I 0.72504 0.16689 0.31236 1.00000
I3 I 0.75043 0.78643 0.56292 1.00000
I4 I 0.24951 0.21354 0.43713 1.00000
I5 I 0.65005 0.91159 0.79383 1.00000
I6 I 0.34995 0.08846 0.20616 1.00000
I7 I 0.34763 0.17460 0.71903 1.00000
I8 I 0.65229 0.82530 0.28097 1.00000
I9 I 0.92550 0.11801 0.56216 1.00000
I10 I 0.07457 0.88198 0.43785 1.00000
I11 I 0.62470 0.38013 0.48846 1.00000
I12 I 0.37526 0.61985 0.51158 1.00000
I13 I 0.02615 0.13104 0.86651 1.00000
I14 I 0.97385 0.86898 0.13345 1.00000
I15 I 0.61723 0.17514 0.97929 1.00000
I16 I 0.38280 0.82488 0.02073 1.00000
I17 I 0.00882 0.26547 0.15395 1.00000
I18 I 0.99115 0.73450 0.84603 1.00000
I19 I 0.29118 0.47510 0.91981 1.00000
I20 I 0.70882 0.52490 0.08021 1.00000
I21 I 0.00984 0.46645 0.65381 1.00000
I22 I 0.99017 0.53356 0.34618 1.00000
I23 I 0.61340 0.52757 0.78043 1.00000
I24 I 0.38658 0.47243 0.21960 1.00000
