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RbCd3As2

Alexandria ALEX

Alex-ID: agm005807465 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
RbCd3As2
Alex-ID
agm005807465
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
354.54
ų
晶胞参数 a
4.5075
Å
晶胞参数 b
9.0556
Å
晶胞参数 c
10.5431
Å
α 角
120.61
°
β 角
90.00
°
γ 角
104.41
°

组成

元素组成（原子分数）
组成信息
化学式
RbCd3As2
Rb
2.00 · 16.7%
Cd
6.00 · 50.0%
As
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0523
eV/atom
形成能
-0.2146
eV/atom
校正后总能量
-28.6498
eV
原始总能量
-28.6498
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1387
eV
费米能级态密度
4.6413
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_432_spg12

分解产物

Rb2Cd5As4 Cd

计算时间

2023-08-07 04:44:23.556768

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: agm005807465).

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 agm005807465
data_agm005807465
_cell_length_a     4.50750
_cell_length_b     9.05558
_cell_length_c     10.54305
_cell_angle_alpha  120.61353
_cell_angle_beta   90.00021
_cell_angle_gamma  104.41109
_cell_volume       354.54113
_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 0.86398 0.72796 0.95163 1.00000
  Rb2 Rb 0.13602 0.27204 0.04837 1.00000
  Cd1 Cd 0.28720 0.57440 0.60537 1.00000
  Cd2 Cd 0.92220 0.84440 0.59961 1.00000
  Cd3 Cd 0.58867 0.17733 0.69413 1.00000
  Cd4 Cd 0.41133 0.82267 0.30587 1.00000
  Cd5 Cd 0.07780 0.15560 0.40039 1.00000
  Cd6 Cd 0.71280 0.42560 0.39463 1.00000
  As1 As 0.46817 0.93634 0.77995 1.00000
  As2 As 0.53183 0.06366 0.22005 1.00000
  As3 As 0.82811 0.65621 0.28952 1.00000
  As4 As 0.17189 0.34379 0.71048 1.00000
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