Ba2SrPm2Hg5
Alexandria ALEXAlex-ID: agm005144486 · 空间群: P4/mbm (#127)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D5_48_spg127
SrPm2Hg3 BaHg
2022-07-15 05:39:05.589225
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005144486).
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 agm005144486
data_agm005144486
_cell_length_a 4.32750
_cell_length_b 12.45946
_cell_length_c 12.45946
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 671.79345
_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 0.67450 0.17450 1.00000
Ba2 Ba 0.00000 0.32550 0.82550 1.00000
Ba3 Ba 0.00000 0.17450 0.32550 1.00000
Ba4 Ba 0.00000 0.82550 0.67450 1.00000
Sr1 Sr 0.00000 0.00000 0.00000 1.00000
Sr2 Sr 0.00000 0.50000 0.50000 1.00000
Pm1 Pm 0.00000 0.12455 0.62455 1.00000
Pm2 Pm 0.00000 0.87545 0.37545 1.00000
Pm3 Pm 0.00000 0.62455 0.87545 1.00000
Pm4 Pm 0.00000 0.37545 0.12455 1.00000
Hg1 Hg 0.50000 0.19901 0.06987 1.00000
Hg2 Hg 0.50000 0.80099 0.93013 1.00000
Hg3 Hg 0.50000 0.06987 0.80099 1.00000
Hg4 Hg 0.50000 0.69901 0.43013 1.00000
Hg5 Hg 0.50000 0.93013 0.19901 1.00000
Hg6 Hg 0.50000 0.30099 0.56987 1.00000
Hg7 Hg 0.50000 0.56987 0.69901 1.00000
Hg8 Hg 0.50000 0.43013 0.30099 1.00000
Hg9 Hg 0.50000 0.50000 0.00000 1.00000
Hg10 Hg 0.50000 0.00000 0.50000 1.00000
