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Rb5Sc2Cl12

Alexandria ALEX

Alex-ID: agm005672099 · 空间群: C2/m (#12)

基础信息

化学式
Rb5Sc2Cl12
Alex-ID
agm005672099
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
696.68
ų
晶胞参数 a
7.5222
Å
晶胞参数 b
9.7909
Å
晶胞参数 c
10.7007
Å
α 角
105.45
°
β 角
90.00
°
γ 角
112.59
°

组成

元素组成(原子分数)
组成信息
化学式
Rb5Sc2Cl12
Rb
5.00 · 26.3%
Sc
2.00 · 10.5%
Cl
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0856
eV/atom
形成能
-2.2617
eV/atom
校正后总能量
-75.5194
eV
原始总能量
-75.5194
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
1.5472
总磁矩
1.0384
μB

其他信息

原型 ID

A2B5C12_285_spg12

分解产物

RbCl3 Rb3Sc2Cl9 Rb3ScCl6

计算时间

2023-06-23 04:32:58.909614

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: agm005672099).

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 agm005672099
data_agm005672099
_cell_length_a     7.52225
_cell_length_b     9.79088
_cell_length_c     10.70074
_cell_angle_alpha  105.45176
_cell_angle_beta   90.00000
_cell_angle_gamma  112.59072
_cell_volume       696.68032
_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 0.30748 0.61496 0.64283 1.00000
  Rb2 Rb 0.30359 0.60717 0.15538 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.69641 0.39283 0.84462 1.00000
  Rb5 Rb 0.69252 0.38504 0.35717 1.00000
  Sc1 Sc 0.75209 0.00000 0.00000 1.00000
  Sc2 Sc 0.24791 0.00000 0.00000 1.00000
  Cl1 Cl 0.99970 0.99940 0.16153 1.00000
  Cl2 Cl 0.11186 0.71789 0.93023 1.00000
  Cl3 Cl 0.60603 0.71789 0.93023 1.00000
  Cl4 Cl 0.10171 0.69600 0.41589 1.00000
  Cl5 Cl 0.59429 0.69600 0.41589 1.00000
  Cl6 Cl 0.50066 0.00132 0.83763 1.00000
  Cl7 Cl 0.49934 0.99868 0.16237 1.00000
  Cl8 Cl 0.89829 0.30400 0.58411 1.00000
  Cl9 Cl 0.40571 0.30400 0.58411 1.00000
  Cl10 Cl 0.88814 0.28211 0.06977 1.00000
  Cl11 Cl 0.39397 0.28211 0.06977 1.00000
  Cl12 Cl 0.00030 0.00060 0.83847 1.00000
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