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Rb3HgAs2

Alexandria ALEX

Alex-ID: agm005676581 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式
Rb3HgAs2
Alex-ID
agm005676581
元素数
3
位点数
12
空间群
Ibam (#72)
晶系
orthorhombic
体积
476.23
ų
晶胞参数 a
8.3883
Å
晶胞参数 b
7.9767
Å
晶胞参数 c
9.1736
Å
α 角
115.77
°
β 角
117.21
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Rb3HgAs2
Rb
6.00 · 50.0%
Hg
2.00 · 16.7%
As
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1730
eV/atom
形成能
-0.2222
eV/atom
校正后总能量
-27.7924
eV
原始总能量
-27.7924
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
9.0648
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_17_spg72

分解产物

Rb2As3 RbHgAs Rb4HgAs2

计算时间

2023-08-07 04:23:50.566617

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: agm005676581).

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 agm005676581
data_agm005676581
_cell_length_a     8.38832
_cell_length_b     7.97670
_cell_length_c     9.17361
_cell_angle_alpha  115.77024
_cell_angle_beta   117.20648
_cell_angle_gamma  90.00001
_cell_volume       476.23191
_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 0.37044 0.67957 0.35915 1.00000
  Rb2 Rb 0.62956 0.32043 0.64085 1.00000
  Rb3 Rb 0.01129 0.82043 0.64085 1.00000
  Rb4 Rb 0.98871 0.17957 0.35915 1.00000
  Rb5 Rb 0.50000 0.75000 0.00000 1.00000
  Rb6 Rb 0.50000 0.25000 0.00000 1.00000
  Hg1 Hg 0.00000 0.25000 0.00000 1.00000
  Hg2 Hg 0.00000 0.75000 0.00000 1.00000
  As1 As 0.26629 0.08161 0.16322 1.00000
  As2 As 0.73371 0.91839 0.83678 1.00000
  As3 As 0.10307 0.41839 0.83678 1.00000
  As4 As 0.89693 0.58161 0.16322 1.00000
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