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Rb6Ba2Cl

Alexandria ALEX

Alex-ID: agm097169337 · 空间群: P4/mmm (#123)

基础信息

化学式
Rb6Ba2Cl
Alex-ID
agm097169337
元素数
3
位点数
9
空间群
P4/mmm (#123)
晶系
tetragonal
体积
657.44
ų
晶胞参数 a
6.7572
Å
晶胞参数 b
6.7572
Å
晶胞参数 c
14.3984
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Rb6Ba2Cl
Rb
6.00 · 66.7%
Ba
2.00 · 22.2%
Cl
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.1714
eV/atom
形成能
-0.3263
eV/atom
校正后总能量
-13.8419
eV
原始总能量
-13.8419
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
12.1303
总磁矩
0.6042
μB

其他信息

原型 ID

AB2C6_6276_spg12

分解产物

Rb Ba RbCl

计算时间

2025-04-06 19:59:13

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: agm097169337).

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 agm097169337
data_agm097169337
_cell_length_a     6.75724
_cell_length_b     6.75724
_cell_length_c     14.39841
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       657.43604
_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 0.50000 0.76698 1.00000
  Rb2 Rb 0.50000 0.50000 0.23302 1.00000
  Rb3 Rb 0.00000 0.50000 0.00000 1.00000
  Rb4 Rb 0.00000 0.50000 0.50000 1.00000
  Rb5 Rb 0.50000 0.00000 0.00000 1.00000
  Rb6 Rb 0.50000 0.00000 0.50000 1.00000
  Ba1 Ba 0.00000 0.00000 0.73479 1.00000
  Ba2 Ba 0.00000 0.00000 0.26521 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
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