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RbCd12Sb7

Alexandria ALEX

Alex-ID: agm005801331 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
RbCd12Sb7
Alex-ID
agm005801331
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
638.32
ų
晶胞参数 a
6.6718
Å
晶胞参数 b
10.7435
Å
晶胞参数 c
10.7435
Å
α 角
64.17
°
β 角
78.05
°
γ 角
101.95
°

组成

元素组成（原子分数）
组成信息
化学式
RbCd12Sb7
Rb
1.00 · 5.0%
Cd
12.00 · 60.0%
Sb
7.00 · 35.0%

能量与稳定性

凸包上方能量
0.1472
eV/atom
形成能
0.0578
eV/atom
校正后总能量
-39.7516
eV
原始总能量
-39.7516
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0122
eV
费米能级态密度
5.7165
总磁矩
0.0000
μB

其他信息

原型 ID

AB7C12_91_spg148

分解产物

RbCd4Sb3 CdSb Cd

计算时间

2023-07-16 08:21:58.529153

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: agm005801331).

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 agm005801331
data_agm005801331
_cell_length_a     6.67175
_cell_length_b     10.74347
_cell_length_c     10.74347
_cell_angle_alpha  64.16854
_cell_angle_beta   78.05328
_cell_angle_gamma  101.94671
_cell_volume       638.32177
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.94678 0.58806 0.13924 1.00000
  Cd2 Cd 0.91398 0.86076 0.72730 1.00000
  Cd3 Cd 0.48596 0.28101 0.00509 1.00000
  Cd4 Cd 0.50896 0.99491 0.28609 1.00000
  Cd5 Cd 0.64128 0.72730 0.41194 1.00000
  Cd6 Cd 0.79505 0.28609 0.71899 1.00000
  Cd7 Cd 0.20495 0.71391 0.28101 1.00000
  Cd8 Cd 0.35872 0.27270 0.58806 1.00000
  Cd9 Cd 0.49104 0.00509 0.71391 1.00000
  Cd10 Cd 0.51404 0.71899 0.99491 1.00000
  Cd11 Cd 0.08602 0.13924 0.27270 1.00000
  Cd12 Cd 0.05322 0.41194 0.86076 1.00000
  Sb1 Sb 0.79279 0.29325 0.16725 1.00000
  Sb2 Sb 0.03996 0.83275 0.46050 1.00000
  Sb3 Sb 0.50046 0.46050 0.70675 1.00000
  Sb4 Sb 0.50000 0.00000 0.00000 1.00000
  Sb5 Sb 0.49954 0.53950 0.29325 1.00000
  Sb6 Sb 0.96004 0.16725 0.53950 1.00000
  Sb7 Sb 0.20721 0.70675 0.83275 1.00000
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