导航

HEAS Data Platform · 材料科学计算数据库

RbCdSCl

Alexandria ALEX

Alex-ID: agm005196464 · 空间群: R3m (#160)

基础信息

化学式
RbCdSCl
Alex-ID
agm005196464
元素数
4
位点数
4
空间群
R3m (#160)
晶系
trigonal
体积
125.08
ų
晶胞参数 a
4.2408
Å
晶胞参数 b
4.2399
Å
晶胞参数 c
8.3975
Å
α 角
75.38
°
β 角
75.36
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
RbCdSCl
Rb
1.00 · 25.0%
Cd
1.00 · 25.0%
S
1.00 · 25.0%
Cl
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.1547
eV/atom
形成能
-1.4488
eV/atom
校正后总能量
-13.0678
eV
原始总能量
-12.4043
eV

电子结构

间接带隙
1.8700
eV
直接带隙
1.8700
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD_117_spg8

分解产物

RbCl CdS

计算时间

2022-07-10 18:40:52.597240

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: agm005196464).

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 agm005196464
data_agm005196464
_cell_length_a     4.24076
_cell_length_b     4.23993
_cell_length_c     8.39746
_cell_angle_alpha  75.38059
_cell_angle_beta   75.36075
_cell_angle_gamma  59.99875
_cell_volume       125.07594
_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 0.71427 0.97719 0.54612 1.00000
  Cd1 Cd 0.56810 0.83096 0.98360 1.00000
  S1 S 0.93942 0.20180 0.87052 1.00000
  Cl1 Cl 0.46219 0.72494 0.30272 1.00000
获取直接链接