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Rb2SrZnCl6

Alexandria ALEX

Alex-ID: agm004939628 · 空间群: R-3 (#148)

基础信息

化学式
Rb2SrZnCl6
Alex-ID
agm004939628
元素数
4
位点数
10
空间群
R-3 (#148)
晶系
trigonal
体积
298.86
ų
晶胞参数 a
7.5636
Å
晶胞参数 b
7.5653
Å
晶胞参数 c
7.4478
Å
α 角
59.46
°
β 角
59.46
°
γ 角
59.99
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2SrZnCl6
Rb
2.00 · 20.0%
Sr
1.00 · 10.0%
Zn
1.00 · 10.0%
Cl
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0730
eV/atom
形成能
-2.1941
eV/atom
校正后总能量
-34.3666
eV
原始总能量
-34.3666
eV

电子结构

间接带隙
4.1597
eV
直接带隙
4.1648
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_468_spg2

分解产物

Rb2ZnCl4 SrCl2

计算时间

2022-07-22 09:54:14.450731

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: agm004939628).

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 agm004939628
data_agm004939628
_cell_length_a     7.56361
_cell_length_b     7.56526
_cell_length_c     7.44780
_cell_angle_alpha  59.45924
_cell_angle_beta   59.46317
_cell_angle_gamma  59.99381
_cell_volume       298.85512
_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 0.56146 0.56119 0.31624 1.00000
  Rb2 Rb 0.07078 0.07105 0.78706 1.00000
  Sr1 Sr 0.81614 0.81615 0.55155 1.00000
  Zn1 Zn 0.31612 0.31612 0.05163 1.00000
  Cl1 Cl 0.54497 0.13957 0.28767 1.00000
  Cl2 Cl 0.13959 0.02777 0.28861 1.00000
  Cl3 Cl 0.02815 0.54440 0.28827 1.00000
  Cl4 Cl 0.49275 0.60456 0.81427 1.00000
  Cl5 Cl 0.60421 0.08800 0.81465 1.00000
  Cl6 Cl 0.08742 0.49279 0.81525 1.00000
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