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Ba2SrLi

Alexandria ALEX

Alex-ID: agm005600541 · 空间群: I4/mmm (#139)

基础信息

化学式
Ba2SrLi
Alex-ID
agm005600541
元素数
3
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
407.56
ų
晶胞参数 a
6.1610
Å
晶胞参数 b
6.1610
Å
晶胞参数 c
11.5846
Å
α 角
105.40
°
β 角
105.40
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2SrLi
Ba
4.00 · 50.0%
Sr
2.00 · 25.0%
Li
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0284
eV/atom
形成能
0.0284
eV/atom
校正后总能量
-14.6702
eV
原始总能量
-14.6702
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
10.3327
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC2_52_spg139

分解产物

Ba15Sr Sr Li

计算时间

2023-07-12 05:36:10.579009

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: agm005600541).

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 agm005600541
data_agm005600541
_cell_length_a     6.16101
_cell_length_b     6.16101
_cell_length_c     11.58462
_cell_angle_alpha  105.39681
_cell_angle_beta   105.39681
_cell_angle_gamma  89.99654
_cell_volume       407.55752
_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 0.84934 0.84934 0.19932 1.00000
  Ba2 Ba 0.15066 0.15066 0.80068 1.00000
  Ba3 Ba 0.50000 0.00000 0.50000 1.00000
  Ba4 Ba 0.00000 0.50000 0.50000 1.00000
  Sr1 Sr 0.34673 0.34673 0.19320 1.00000
  Sr2 Sr 0.65327 0.65327 0.80680 1.00000
  Li1 Li 0.24923 0.75077 0.00000 1.00000
  Li2 Li 0.75077 0.24923 1.00000 1.00000
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