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BaLiAgCl6

Alexandria ALEX

Alex-ID: agm005099136 · 空间群: P1 (#1)

基础信息

化学式
BaLiAgCl6
Alex-ID
agm005099136
元素数
4
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
267.63
ų
晶胞参数 a
7.8760
Å
晶胞参数 b
7.0781
Å
晶胞参数 c
6.6333
Å
α 角
91.25
°
β 角
80.86
°
γ 角
48.11
°

组成

元素组成(原子分数)
组成信息
化学式
BaLiAgCl6
Ba
1.00 · 11.1%
Li
1.00 · 11.1%
Ag
1.00 · 11.1%
Cl
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0689
eV/atom
形成能
-1.6930
eV/atom
校正后总能量
-29.4481
eV
原始总能量
-29.4481
eV

电子结构

间接带隙
0.7641
eV
直接带隙
0.8406
eV
费米能级态密度
-0.2840
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_171_spg1

分解产物

AgCl3 LiCl BaCl2

计算时间

2022-12-16 00:53:32.263151

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: agm005099136).

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 agm005099136
data_agm005099136
_cell_length_a     7.87600
_cell_length_b     7.07812
_cell_length_c     6.63330
_cell_angle_alpha  91.25082
_cell_angle_beta   80.86058
_cell_angle_gamma  48.10785
_cell_volume       267.63080
_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
  Ba1 Ba 0.04021 0.02160 0.89519 1.00000
  Li1 Li 0.63001 0.56915 0.46157 1.00000
  Ag1 Ag 0.34627 0.33358 0.50526 1.00000
  Cl1 Cl 0.01765 0.26749 0.28820 1.00000
  Cl2 Cl 0.45656 0.97676 0.65591 1.00000
  Cl3 Cl 0.57028 0.48174 0.79678 1.00000
  Cl4 Cl 0.01950 0.59856 0.79043 1.00000
  Cl5 Cl 0.25822 0.70039 0.39018 1.00000
  Cl6 Cl 0.66106 0.05078 0.21639 1.00000
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