Hf8Th4As16Rh15
Alexandria ALEXAlex-ID: agm018771237 · 空间群: Pm (#6)
基础信息
组成
能量与稳定性
电子结构
其他信息
A4B8C15D16_0_spg6
Hf3Th5(As3Rh4)4 HfAsRh Th3As4 As2Rh
2025-01-30 17:17:43
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm018771237).
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 agm018771237
data_agm018771237
_cell_length_a 9.75814
_cell_length_b 4.00784
_cell_length_c 19.95180
_cell_angle_alpha 90.00000
_cell_angle_beta 96.25964
_cell_angle_gamma 90.00000
_cell_volume 775.64482
_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 0.86354 0.50000 0.05800 1.00000
Hf2 Hf 0.86042 0.50000 0.55534 1.00000
Hf3 Hf 0.13373 0.00000 0.44213 1.00000
Hf4 Hf 0.13701 0.00000 0.94517 1.00000
Hf5 Hf 0.85530 0.50000 0.23198 1.00000
Hf6 Hf 0.86095 0.50000 0.73153 1.00000
Hf7 Hf 0.14496 0.00000 0.26776 1.00000
Hf8 Hf 0.13655 0.00000 0.76901 1.00000
Th1 Th 0.64222 0.50000 0.37773 1.00000
Th2 Th 0.64300 0.50000 0.88556 1.00000
Th3 Th 0.36158 0.00000 0.11795 1.00000
Th4 Th 0.35509 0.00000 0.61651 1.00000
As1 As 0.03751 0.50000 0.34783 1.00000
As2 As 0.03936 0.50000 0.85109 1.00000
As3 As 0.96377 0.00000 0.15086 1.00000
As4 As 0.95812 0.00000 0.64921 1.00000
As5 As 0.15527 0.50000 0.03787 1.00000
As6 As 0.14911 0.50000 0.53509 1.00000
As7 As 0.84417 0.00000 0.46256 1.00000
As8 As 0.85026 0.00000 0.96509 1.00000
As9 As 0.34283 0.50000 0.23275 1.00000
As10 As 0.31809 0.50000 0.73439 1.00000
As11 As 0.67086 0.00000 0.25910 1.00000
As12 As 0.67928 0.00000 0.76702 1.00000
As13 As 0.58787 0.50000 0.09017 1.00000
As14 As 0.58800 0.50000 0.58284 1.00000
As15 As 0.41113 0.00000 0.41707 1.00000
As16 As 0.41032 0.00000 0.91831 1.00000
Rh1 Rh 0.11543 0.50000 0.15945 1.00000
Rh2 Rh 0.10770 0.50000 0.65680 1.00000
Rh3 Rh 0.88881 0.00000 0.34162 1.00000
Rh4 Rh 0.89029 0.00000 0.84345 1.00000
Rh5 Rh 0.38720 0.50000 0.49766 1.00000
Rh6 Rh 0.39169 0.50000 0.99719 1.00000
Rh7 Rh 0.61226 0.00000 0.00256 1.00000
Rh8 Rh 0.60978 0.00000 0.50402 1.00000
Rh9 Rh 0.29324 0.50000 0.35825 1.00000
Rh10 Rh 0.29576 0.50000 0.85696 1.00000
Rh11 Rh 0.70725 0.00000 0.13841 1.00000
Rh12 Rh 0.70126 0.00000 0.64457 1.00000
Rh13 Rh 0.55669 0.50000 0.70906 1.00000
Rh14 Rh 0.43649 0.00000 0.29364 1.00000
Rh15 Rh 0.44046 0.00000 0.79148 1.00000
