BaHf3Hg5
Alexandria ALEXAlex-ID: agm072390849 · 空间群: P6/mmm (#191)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C5_1256_spg191
BaHg4 Hf2Hg BaHg3
2025-02-17 17:46:51
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072390849).
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 agm072390849
data_agm072390849
_cell_length_a 5.95385
_cell_length_b 5.95385
_cell_length_c 7.87262
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 241.68285
_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
Ba1 Ba 0.00000 0.00000 0.00000 1.00000
Hf1 Hf 0.50000 0.50000 0.50000 1.00000
Hf2 Hf 0.50000 0.00000 0.50000 1.00000
Hf3 Hf 0.00000 0.50000 0.50000 1.00000
Hg1 Hg 0.00000 0.00000 0.50000 1.00000
Hg2 Hg 0.66667 0.33333 0.81995 1.00000
Hg3 Hg 0.33333 0.66667 0.18005 1.00000
Hg4 Hg 0.33333 0.66667 0.81995 1.00000
Hg5 Hg 0.66667 0.33333 0.18005 1.00000
