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Ba3Li2Ag9

Alexandria ALEX

Alex-ID: agm005603571 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Ba3Li2Ag9
Alex-ID
agm005603571
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
351.94
ų
晶胞参数 a
4.7973
Å
晶胞参数 b
10.3201
Å
晶胞参数 c
9.1057
Å
α 角
124.52
°
β 角
105.27
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ba3Li2Ag9
Ba
3.00 · 21.4%
Li
2.00 · 14.3%
Ag
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.0427
eV/atom
形成能
-0.2047
eV/atom
校正后总能量
-38.1236
eV
原始总能量
-38.1236
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
5.2926
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_126_spg71

分解产物

Li3Ag8 BaAg2 LiAg

计算时间

2023-06-14 06:03:57.658626

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: agm005603571).

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 agm005603571
data_agm005603571
_cell_length_a     4.79731
_cell_length_b     10.32013
_cell_length_c     9.10568
_cell_angle_alpha  124.51951
_cell_angle_beta   105.27334
_cell_angle_gamma  90.00000
_cell_volume       351.94358
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.29816 0.29816 0.59632 1.00000
  Ba3 Ba 0.70184 0.70184 0.40368 1.00000
  Li1 Li 0.50000 0.29666 0.00000 1.00000
  Li2 Li 0.50000 0.70334 1.00000 1.00000
  Ag1 Ag 0.00000 0.50000 0.00000 1.00000
  Ag2 Ag 0.33480 0.98055 0.66959 1.00000
  Ag3 Ag 0.66520 0.01945 0.33041 1.00000
  Ag4 Ag 0.33480 0.68904 0.66959 1.00000
  Ag5 Ag 0.66520 0.31096 0.33041 1.00000
  Ag6 Ag 0.12081 0.83836 0.24162 1.00000
  Ag7 Ag 0.87919 0.16164 0.75838 1.00000
  Ag8 Ag 0.12081 0.40326 0.24162 1.00000
  Ag9 Ag 0.87919 0.59674 0.75838 1.00000
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