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BaInSi2

Alexandria ALEX

Alex-ID: agm002890670 · 空间群: I4_1/amd (#141)

基础信息

化学式
BaInSi2
Alex-ID
agm002890670
元素数
3
位点数
8
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
241.90
ų
晶胞参数 a
5.0682
Å
晶胞参数 b
5.0682
Å
晶胞参数 c
10.0761
Å
α 角
75.43
°
β 角
75.43
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
BaInSi2
Si
4.00 · 50.0%
Ba
2.00 · 25.0%
In
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.3220
eV/atom
形成能
0.0132
eV/atom
校正后总能量
-30.9713
eV
原始总能量
-30.9713
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
3.2722
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_139_spg141

分解产物

BaSi2 BaIn2 Si

计算时间

2016-03-19 09:18:53

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: agm002890670).

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 agm002890670
data_agm002890670
_cell_length_a     5.06820
_cell_length_b     5.06820
_cell_length_c     10.07611
_cell_angle_alpha  75.43396
_cell_angle_beta   75.43396
_cell_angle_gamma  90.00000
_cell_volume       241.89761
_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
  Si1 Si 0.37560 0.12500 0.25000 1.00000
  Si2 Si 0.37440 0.62500 0.25000 1.00000
  Si3 Si 0.37500 0.62440 0.75000 1.00000
  Si4 Si 0.87500 0.62560 0.75000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.25000 0.75000 0.50000 1.00000
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