Sr(Ca3Hg)2
Alexandria ALEXAlex-ID: agm005758397 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1963_spg12
Ca3Hg Sr
2023-07-06 15:57:02.007260
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005758397).
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 agm005758397
data_agm005758397
_cell_length_a 4.25259
_cell_length_b 12.35680
_cell_length_c 7.02829
_cell_angle_alpha 73.21912
_cell_angle_beta 107.60986
_cell_angle_gamma 90.00000
_cell_volume 335.48024
_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 0.50000 0.00000 0.00000 1.00000
Ca1 Ca 0.25709 0.86587 0.51419 1.00000
Ca2 Ca 0.99425 0.28423 0.98850 1.00000
Ca3 Ca 0.65476 0.45205 0.30953 1.00000
Ca4 Ca 0.00575 0.71577 0.01150 1.00000
Ca5 Ca 0.74291 0.13413 0.48581 1.00000
Ca6 Ca 0.34524 0.54795 0.69047 1.00000
Hg1 Hg 0.68522 0.71187 0.37045 1.00000
Hg2 Hg 0.31478 0.28813 0.62955 1.00000
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