导航

HEAS Data Platform · 材料科学计算数据库

Rb5Cd2Te5

Alexandria ALEX

Alex-ID: agm003373678 · 空间群: C2/m (#12)

基础信息

化学式
Rb5Cd2Te5
Alex-ID
agm003373678
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
505.69
ų
晶胞参数 a
4.5505
Å
晶胞参数 b
8.9336
Å
晶胞参数 c
13.2578
Å
α 角
103.54
°
β 角
90.00
°
γ 角
104.75
°

组成

元素组成(原子分数)
组成信息
化学式
Rb5Cd2Te5
Rb
5.00 · 41.7%
Cd
2.00 · 16.7%
Te
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.1048
eV/atom
形成能
-0.7683
eV/atom
校正后总能量
-31.6132
eV
原始总能量
-31.6132
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
5.7480
总磁矩
-0.0004
μB

其他信息

原型 ID

A2B5C5_23_spg12

分解产物

Rb2CdTe2 RbTe

计算时间

2022-02-08 21:04:23.393840

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: agm003373678).

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 agm003373678
data_agm003373678
_cell_length_a     4.55047
_cell_length_b     8.93359
_cell_length_c     13.25781
_cell_angle_alpha  103.53585
_cell_angle_beta   90.00000
_cell_angle_gamma  104.75481
_cell_volume       505.68843
_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 0.50000 0.00000 0.50000 1.00000
  Rb2 Rb 0.66150 0.32300 0.08777 1.00000
  Rb3 Rb 0.77839 0.55677 0.37357 1.00000
  Rb4 Rb 0.22161 0.44323 0.62643 1.00000
  Rb5 Rb 0.33850 0.67700 0.91223 1.00000
  Cd1 Cd 0.03904 0.07807 0.79742 1.00000
  Cd2 Cd 0.96096 0.92193 0.20258 1.00000
  Te1 Te 0.10835 0.21670 0.35670 1.00000
  Te2 Te 0.64302 0.28605 0.79440 1.00000
  Te3 Te 0.35698 0.71395 0.20560 1.00000
  Te4 Te 0.89165 0.78330 0.64330 1.00000
  Te5 Te 0.00000 0.00000 0.00000 1.00000
获取直接链接