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Ba2SiCl

Alexandria ALEX

Alex-ID: agm005754805 · 空间群: Cmcm (#63)

基础信息

化学式
Ba2SiCl
Alex-ID
agm005754805
元素数
3
位点数
8
空间群
Cmcm (#63)
晶系
orthorhombic
体积
263.70
ų
晶胞参数 a
4.2227
Å
晶胞参数 b
4.9855
Å
晶胞参数 c
12.7716
Å
α 角
101.26
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2SiCl
Ba
4.00 · 50.0%
Si
2.00 · 25.0%
Cl
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1125
eV/atom
形成能
-1.2178
eV/atom
校正后总能量
-30.7872
eV
原始总能量
-30.7872
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
5.0615
总磁矩
-0.0002
μB

其他信息

原型 ID

ABC2_434_spg63

分解产物

Ba2Si BaSi BaCl2

计算时间

2023-07-13 12:39:24.509312

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: agm005754805).

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 agm005754805
data_agm005754805
_cell_length_a     4.22270
_cell_length_b     4.98546
_cell_length_c     12.77163
_cell_angle_alpha  101.25505
_cell_angle_beta   89.99996
_cell_angle_gamma  90.00028
_cell_volume       263.69848
_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 0.75000 0.67997 0.35994 1.00000
  Ba2 Ba 0.25000 0.32003 0.64006 1.00000
  Ba3 Ba 0.75000 0.93502 0.87003 1.00000
  Ba4 Ba 0.25000 0.06498 0.12997 1.00000
  Si1 Si 0.25000 0.47081 0.94162 1.00000
  Si2 Si 0.75000 0.52919 0.05838 1.00000
  Cl1 Cl 0.25000 0.19143 0.38286 1.00000
  Cl2 Cl 0.75000 0.80857 0.61714 1.00000
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