导航

HEAS Data Platform · 材料科学计算数据库

Rb3AuCl2

Alexandria ALEX

Alex-ID: agm005652616 · 空间群: I4/mmm (#139)

基础信息

化学式
Rb3AuCl2
Alex-ID
agm005652616
元素数
3
位点数
6
空间群
I4/mmm (#139)
晶系
tetragonal
体积
240.04
ų
晶胞参数 a
4.8360
Å
晶胞参数 b
4.8361
Å
晶胞参数 c
10.8184
Å
α 角
102.92
°
β 角
102.92
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Rb3AuCl2
Rb
3.00 · 50.0%
Au
1.00 · 16.7%
Cl
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0255
eV/atom
形成能
-1.5689
eV/atom
校正后总能量
-18.1012
eV
原始总能量
-18.1012
eV

电子结构

间接带隙
3.1209
eV
直接带隙
3.1209
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_103_spg139

分解产物

RbAu RbCl

计算时间

2023-08-17 05:59:34.533323

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: agm005652616).

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 agm005652616
data_agm005652616
_cell_length_a     4.83604
_cell_length_b     4.83605
_cell_length_c     10.81840
_cell_angle_alpha  102.91622
_cell_angle_beta   102.91513
_cell_angle_gamma  90.00054
_cell_volume       240.04028
_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 0.93396 0.93609 0.87394 1.00000
  Rb2 Rb 0.26317 0.26426 0.53161 1.00000
  Rb3 Rb 0.60550 0.60660 0.21630 1.00000
  Au1 Au 0.43404 0.43618 0.87397 1.00000
  Cl1 Cl 0.10173 0.10289 0.20876 1.00000
  Cl2 Cl 0.76695 0.76810 0.53918 1.00000
获取直接链接