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Rb(Sr2Hg)4

Alexandria ALEX

Alex-ID: agm098004013 · 空间群: P1 (#1)

基础信息

化学式
Rb(Sr2Hg)4
Alex-ID
agm098004013
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
569.41
ų
晶胞参数 a
4.2279
Å
晶胞参数 b
12.5169
Å
晶胞参数 c
12.0893
Å
α 角
65.71
°
β 角
84.78
°
γ 角
98.08
°

组成

元素组成(原子分数)
组成信息
化学式
Rb(Sr2Hg)4
Rb
1.00 · 7.7%
Sr
8.00 · 61.5%
Hg
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1024
eV/atom
形成能
-0.2531
eV/atom
校正后总能量
-19.2172
eV
原始总能量
-19.2172
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
13.0247
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1509_spg8

分解产物

Sr4Hg3 Rb Sr

计算时间

2025-06-18 07:22:03

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098004013).

文献引用

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

BibTeX
@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...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm098004013
data_agm098004013
_cell_length_a     4.22788
_cell_length_b     12.51690
_cell_length_c     12.08926
_cell_angle_alpha  65.70732
_cell_angle_beta   84.77947
_cell_angle_gamma  98.08416
_cell_volume       569.41309
_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
  Rb1 Rb 0.38539 0.02219 0.91096 1.00000
  Sr1 Sr 0.85113 0.04827 0.22539 1.00000
  Sr2 Sr 0.67036 0.67719 0.12664 1.00000
  Sr3 Sr 0.16812 0.72049 0.77314 1.00000
  Sr4 Sr 0.30483 0.34419 0.60674 1.00000
  Sr5 Sr 0.64901 0.68743 0.47052 1.00000
  Sr6 Sr 0.47777 0.32916 0.28176 1.00000
  Sr7 Sr 0.60421 0.38407 0.91443 1.00000
  Sr8 Sr 0.78785 0.05006 0.56797 1.00000
  Hg1 Hg 0.24342 0.82846 0.23209 1.00000
  Hg2 Hg 0.11230 0.49585 0.05283 1.00000
  Hg3 Hg 0.00074 0.50307 0.36970 1.00000
  Hg4 Hg 0.24487 0.90957 0.46783 1.00000
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