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Rb2SrHgSb2

Alexandria ALEX

Alex-ID: agm002234992 · 空间群: Pmc2_1 (#26)

基础信息

化学式
Rb2SrHgSb2
Alex-ID
agm002234992
元素数
4
位点数
12
空间群
Pmc2_1 (#26)
晶系
orthorhombic
体积
441.08
ų
晶胞参数 a
5.0536
Å
晶胞参数 b
8.4378
Å
晶胞参数 c
10.3439
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2SrHgSb2
Sb
4.00 · 33.3%
Hg
2.00 · 16.7%
Rb
4.00 · 33.3%
Sr
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0476
eV/atom
形成能
-0.5354
eV/atom
校正后总能量
-30.8860
eV
原始总能量
-30.8860
eV

电子结构

间接带隙
0.0060
eV
直接带隙
0.0138
eV
费米能级态密度
0.0240
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D2_30_spg26

分解产物

Sr5Sb4 RbHg2 RbHgSb Rb4HgSb2

计算时间

2018-07-22 13:29:36

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: agm002234992).

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 agm002234992
data_agm002234992
_cell_length_a     5.05361
_cell_length_b     8.43779
_cell_length_c     10.34388
_cell_angle_alpha  89.99996
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       441.07694
_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
  Sb1 Sb 0.00000 0.74598 0.30269 1.00000
  Sb2 Sb 0.50000 0.72005 0.89610 1.00000
  Sb3 Sb 0.00000 0.24598 0.69731 1.00000
  Sb4 Sb 0.50000 0.22005 0.10390 1.00000
  Hg1 Hg 0.50000 0.85235 0.17382 1.00000
  Hg2 Hg 0.50000 0.35235 0.82618 1.00000
  Rb1 Rb 0.50000 0.97789 0.58727 1.00000
  Rb2 Rb 0.00000 0.65645 0.66322 1.00000
  Rb3 Rb 0.50000 0.47789 0.41273 1.00000
  Rb4 Rb 0.00000 0.15645 0.33678 1.00000
  Sr1 Sr 0.00000 0.50175 0.03763 1.00000
  Sr2 Sr 0.00000 0.00175 0.96237 1.00000
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