导航

HEAS Data Platform · 材料科学计算数据库

Cs3Rb2Cd3

Alexandria ALEX

Alex-ID: agm009066499 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Cs3Rb2Cd3
Alex-ID
agm009066499
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
970.64
ų
晶胞参数 a
8.8786
Å
晶胞参数 b
8.8786
Å
晶胞参数 c
20.1365
Å
α 角
90.00
°
β 角
90.00
°
γ 角
142.30
°

组成

元素组成（原子分数）
组成信息
化学式
Cs3Rb2Cd3
Cs
6.00 · 37.5%
Rb
4.00 · 25.0%
Cd
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0402
eV/atom
形成能
-0.0069
eV/atom
校正后总能量
-14.6600
eV
原始总能量
-14.6600
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
11.1141
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_10_spg63

分解产物

CsRbCd Rb2Cd3 Cs3Cd2

计算时间

2024-05-05 10:19:06.050493

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: agm009066499).

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 agm009066499
data_agm009066499
_cell_length_a     8.87863
_cell_length_b     8.87863
_cell_length_c     20.13650
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.30328
_cell_volume       970.64376
_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
  Cs1 Cs 0.05766 0.94234 0.87943 1.00000
  Cs2 Cs 0.94234 0.05766 0.37943 1.00000
  Cs3 Cs 0.05766 0.94234 0.62057 1.00000
  Cs4 Cs 0.94234 0.05766 0.12057 1.00000
  Cs5 Cs 0.35806 0.64194 0.75000 1.00000
  Cs6 Cs 0.64194 0.35806 0.25000 1.00000
  Rb1 Rb 0.22603 0.77397 0.41779 1.00000
  Rb2 Rb 0.77397 0.22603 0.91779 1.00000
  Rb3 Rb 0.22603 0.77397 0.08221 1.00000
  Rb4 Rb 0.77397 0.22603 0.58221 1.00000
  Cd1 Cd 0.41868 0.58132 0.96910 1.00000
  Cd2 Cd 0.58132 0.41868 0.46910 1.00000
  Cd3 Cd 0.41868 0.58132 0.53090 1.00000
  Cd4 Cd 0.58132 0.41868 0.03090 1.00000
  Cd5 Cd 0.65715 0.34285 0.75000 1.00000
  Cd6 Cd 0.34285 0.65715 0.25000 1.00000
获取直接链接