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Ba12LiAg6

Alexandria ALEX

Alex-ID: agm006129271 · 空间群: Im-3 (#204)

Alexandria Database API

基础信息

化学式
Ba12LiAg6
Alex-ID
agm006129271
元素数
3
位点数
19
空间群
Im-3 (#204)
晶系
cubic
体积
866.33
ų
晶胞参数 a
10.4016
Å
晶胞参数 b
10.4016
Å
晶胞参数 c
10.4016
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
Ba12LiAg6
Ba
12.00 · 63.2%
Li
1.00 · 5.3%
Ag
6.00 · 31.6%

能量与稳定性

凸包上方能量
0.0204
eV/atom
形成能
-0.1542
eV/atom
校正后总能量
-45.0244
eV
原始总能量
-45.0244
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
19.6222
总磁矩
-0.0010
μB

其他信息

原型 ID

AB6C12_0_spg204

分解产物

Li3Ag Ba3Ag2 Ba

计算时间

2023-08-25 22:47:57.341645

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: agm006129271).

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 agm006129271
data_agm006129271
_cell_length_a     10.40164
_cell_length_b     10.40164
_cell_length_c     10.40164
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       866.33145
_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 0.30436 0.12034 0.81598 1.00000
  Ba2 Ba 0.30436 0.48837 0.18402 1.00000
  Ba3 Ba 0.69564 0.51163 0.81598 1.00000
  Ba4 Ba 0.69564 0.87966 0.18402 1.00000
  Ba5 Ba 0.12034 0.81598 0.30436 1.00000
  Ba6 Ba 0.48837 0.18402 0.30436 1.00000
  Ba7 Ba 0.51163 0.81598 0.69564 1.00000
  Ba8 Ba 0.87966 0.18402 0.69564 1.00000
  Ba9 Ba 0.81598 0.30436 0.12034 1.00000
  Ba10 Ba 0.18402 0.30436 0.48837 1.00000
  Ba11 Ba 0.81598 0.69564 0.51163 1.00000
  Ba12 Ba 0.18402 0.69564 0.87966 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.38099 0.50000 0.88099 1.00000
  Ag2 Ag 0.61901 0.50000 0.11901 1.00000
  Ag3 Ag 0.50000 0.88099 0.38099 1.00000
  Ag4 Ag 0.50000 0.11901 0.61901 1.00000
  Ag5 Ag 0.88099 0.38099 0.50000 1.00000
  Ag6 Ag 0.11901 0.61901 0.50000 1.00000
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