BaHgGe2
Alexandria ALEXAlex-ID: agm005693541 · 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
ABC2_9020_spg62
BaHg4 BaGe2 Ge
2023-07-12 05:00:33.384481
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005693541).
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 agm005693541
data_agm005693541
_cell_length_a 4.85569
_cell_length_b 11.89224
_cell_length_c 15.25901
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 881.13259
_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 0.75000 0.48257 0.69789 1.00000
Ba2 Ba 0.25000 0.98257 0.80211 1.00000
Ba3 Ba 0.25000 0.51743 0.30211 1.00000
Ba4 Ba 0.75000 0.01743 0.19789 1.00000
Ba5 Ba 0.75000 0.25591 0.95448 1.00000
Ba6 Ba 0.25000 0.75591 0.54552 1.00000
Ba7 Ba 0.25000 0.74409 0.04552 1.00000
Ba8 Ba 0.75000 0.24409 0.45448 1.00000
Hg1 Hg 0.75000 0.56350 0.93401 1.00000
Hg2 Hg 0.25000 0.06350 0.56599 1.00000
Hg3 Hg 0.25000 0.43650 0.06599 1.00000
Hg4 Hg 0.75000 0.93650 0.43401 1.00000
Hg5 Hg 0.75000 0.32336 0.22092 1.00000
Hg6 Hg 0.25000 0.82336 0.27908 1.00000
Hg7 Hg 0.25000 0.67664 0.77908 1.00000
Hg8 Hg 0.75000 0.17664 0.72092 1.00000
Ge1 Ge 0.75000 0.97224 0.96783 1.00000
Ge2 Ge 0.25000 0.47224 0.53217 1.00000
Ge3 Ge 0.25000 0.02776 0.03217 1.00000
Ge4 Ge 0.75000 0.52776 0.46783 1.00000
Ge5 Ge 0.75000 0.79124 0.88505 1.00000
Ge6 Ge 0.25000 0.29124 0.61495 1.00000
Ge7 Ge 0.25000 0.20876 0.11495 1.00000
Ge8 Ge 0.75000 0.70876 0.38505 1.00000
Ge9 Ge 0.75000 0.78224 0.71387 1.00000
Ge10 Ge 0.25000 0.28224 0.78613 1.00000
Ge11 Ge 0.25000 0.21776 0.28613 1.00000
Ge12 Ge 0.75000 0.71776 0.21387 1.00000
Ge13 Ge 0.75000 0.96855 0.62911 1.00000
Ge14 Ge 0.25000 0.46855 0.87089 1.00000
Ge15 Ge 0.25000 0.03145 0.37089 1.00000
Ge16 Ge 0.75000 0.53145 0.12911 1.00000
