SrCaHg
Alexandria ALEXAlex-ID: agm005603333 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_3116_spg36
Ca3Hg Sr4Hg3 Sr
2023-06-17 02:29:15.004319
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005603333).
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 agm005603333
data_agm005603333
_cell_length_a 3.96692
_cell_length_b 5.91526
_cell_length_c 9.28422
_cell_angle_alpha 90.00000
_cell_angle_beta 102.33562
_cell_angle_gamma 90.00000
_cell_volume 212.82782
_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
Sr1 Sr 0.92520 0.25000 0.85040 1.00000
Sr2 Sr 0.07480 0.75000 0.14960 1.00000
Ca1 Ca 0.21772 0.25000 0.43543 1.00000
Ca2 Ca 0.78228 0.75000 0.56457 1.00000
Hg1 Hg 0.58063 0.25000 0.16126 1.00000
Hg2 Hg 0.41937 0.75000 0.83874 1.00000
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