HfBe5Au
Alexandria ALEXAlex-ID: agm005776227 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC5_91_spg62
Hf2Be17 HfAu2 HfAu3
2023-07-13 19:39:57.313950
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005776227).
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 agm005776227
data_agm005776227
_cell_length_a 4.35065
_cell_length_b 7.59983
_cell_length_c 9.37043
_cell_angle_alpha 90.00001
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 309.82595
_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 0.25000 0.24152 0.93800 1.00000
Hf2 Hf 0.75000 0.25848 0.43800 1.00000
Hf3 Hf 0.25000 0.74152 0.56200 1.00000
Hf4 Hf 0.75000 0.75848 0.06200 1.00000
Be1 Be 0.25000 0.56595 0.01877 1.00000
Be2 Be 0.75000 0.93405 0.51877 1.00000
Be3 Be 0.25000 0.06595 0.48123 1.00000
Be4 Be 0.75000 0.43405 0.98123 1.00000
Be5 Be 0.75000 0.29999 0.76082 1.00000
Be6 Be 0.25000 0.20001 0.26082 1.00000
Be7 Be 0.75000 0.79999 0.73918 1.00000
Be8 Be 0.25000 0.70001 0.23918 1.00000
Be9 Be 0.25000 0.96007 0.11329 1.00000
Be10 Be 0.75000 0.53993 0.61329 1.00000
Be11 Be 0.25000 0.46007 0.38671 1.00000
Be12 Be 0.75000 0.03993 0.88671 1.00000
Be13 Be 0.99989 0.43578 0.18232 1.00000
Be14 Be 0.00011 0.06422 0.68232 1.00000
Be15 Be 0.50011 0.93578 0.31768 1.00000
Be16 Be 0.49989 0.56422 0.81768 1.00000
Be17 Be 0.00011 0.56422 0.81768 1.00000
Be18 Be 0.99989 0.93578 0.31768 1.00000
Be19 Be 0.49989 0.06422 0.68232 1.00000
Be20 Be 0.50011 0.43578 0.18232 1.00000
Au1 Au 0.25000 0.86167 0.86229 1.00000
Au2 Au 0.75000 0.63833 0.36229 1.00000
Au3 Au 0.25000 0.36167 0.63771 1.00000
Au4 Au 0.75000 0.13833 0.13771 1.00000
