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Rb3Ba4Cl12

Alexandria ALEX

Alex-ID: agm008285451 · 空间群: Im-3 (#204)

Alexandria Database API

基础信息

化学式
Rb3Ba4Cl12
Alex-ID
agm008285451
元素数
3
位点数
19
空间群
Im-3 (#204)
晶系
cubic
体积
825.24
ų
晶胞参数 a
10.2345
Å
晶胞参数 b
10.2345
Å
晶胞参数 c
10.2345
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Rb3Ba4Cl12
Rb
3.00 · 15.8%
Ba
4.00 · 21.1%
Cl
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.1191
eV/atom
形成能
-2.4896
eV/atom
校正后总能量
-72.9418
eV
原始总能量
-72.9418
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
45.6970
总磁矩
1.6740
μB

其他信息

原型 ID

A3B4C12_66_spg204

分解产物

RbCl3 BaCl2 RbCl

计算时间

2024-03-03 09:29:46.584212

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: agm008285451).

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 agm008285451
data_agm008285451
_cell_length_a     10.23453
_cell_length_b     10.23453
_cell_length_c     10.23453
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       825.24275
_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 0.00000 0.50000 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Ba1 Ba 0.00000 0.50000 0.00000 1.00000
  Ba2 Ba 0.00000 0.00000 0.50000 1.00000
  Ba3 Ba 0.50000 0.50000 0.50000 1.00000
  Ba4 Ba 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.20689 0.89571 0.68882 1.00000
  Cl2 Cl 0.79311 0.10429 0.31118 1.00000
  Cl3 Cl 0.20689 0.51808 0.31118 1.00000
  Cl4 Cl 0.68882 0.79311 0.48192 1.00000
  Cl5 Cl 0.48192 0.68882 0.79311 1.00000
  Cl6 Cl 0.89571 0.68882 0.20689 1.00000
  Cl7 Cl 0.31118 0.79311 0.10429 1.00000
  Cl8 Cl 0.51808 0.31118 0.20689 1.00000
  Cl9 Cl 0.79311 0.48192 0.68882 1.00000
  Cl10 Cl 0.31118 0.20689 0.51808 1.00000
  Cl11 Cl 0.10429 0.31118 0.79311 1.00000
  Cl12 Cl 0.68882 0.20689 0.89571 1.00000
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