Ba6In3Hg
Alexandria ALEXAlex-ID: agm006089179 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C6_322_spg11
Ba3InHg BaIn Ba2In
2023-09-15 11:03:32
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006089179).
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 agm006089179
data_agm006089179
_cell_length_a 6.04910
_cell_length_b 10.53224
_cell_length_c 13.96664
_cell_angle_alpha 111.52527
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 827.76348
_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 0.25000 0.47685 0.08221 1.00000
Ba2 Ba 0.75000 0.52315 0.91779 1.00000
Ba3 Ba 0.25000 0.13114 0.14320 1.00000
Ba4 Ba 0.75000 0.86886 0.85680 1.00000
Ba5 Ba 0.25000 0.66481 0.65977 1.00000
Ba6 Ba 0.75000 0.33519 0.34023 1.00000
Ba7 Ba 0.25000 0.25357 0.50538 1.00000
Ba8 Ba 0.75000 0.74643 0.49462 1.00000
Ba9 Ba 0.25000 0.83783 0.32333 1.00000
Ba10 Ba 0.75000 0.16217 0.67667 1.00000
Ba11 Ba 0.25000 0.12059 0.85941 1.00000
Ba12 Ba 0.75000 0.87941 0.14059 1.00000
In1 In 0.25000 0.51778 0.36060 1.00000
In2 In 0.75000 0.48222 0.63940 1.00000
In3 In 0.25000 0.42459 0.78387 1.00000
In4 In 0.75000 0.57541 0.21613 1.00000
In5 In 0.25000 0.76182 0.96727 1.00000
In6 In 0.75000 0.23818 0.03273 1.00000
Hg1 Hg 0.25000 0.96013 0.59446 1.00000
Hg2 Hg 0.75000 0.03987 0.40554 1.00000
