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Ba8As4Cl3

Alexandria ALEX

Alex-ID: agm005703209 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ba8As4Cl3
Alex-ID
agm005703209
元素数
3
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
599.32
ų
晶胞参数 a
9.4598
Å
晶胞参数 b
9.4699
Å
晶胞参数 c
9.4699
Å
α 角
90.93
°
β 角
119.76
°
γ 角
119.76
°

组成

元素组成（原子分数）
组成信息
化学式
Ba8As4Cl3
Ba
8.00 · 53.3%
As
4.00 · 26.7%
Cl
3.00 · 20.0%

能量与稳定性

凸包上方能量
0.0485
eV/atom
形成能
-1.6110
eV/atom
校正后总能量
-61.9065
eV
原始总能量
-61.9065
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2276
eV
费米能级态密度
1.6197
总磁矩
0.9900
μB

其他信息

原型 ID

A3B4C8_5_spg12

分解产物

Ba8As5Cl Ba2AsCl Ba

计算时间

2023-06-29 18:01:22.282105

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: agm005703209).

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 agm005703209
data_agm005703209
_cell_length_a     9.45976
_cell_length_b     9.46987
_cell_length_c     9.46987
_cell_angle_alpha  90.92587
_cell_angle_beta   119.75767
_cell_angle_gamma  119.75766
_cell_volume       599.31528
_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 0.47585 0.22834 0.22834 1.00000
  Ba2 Ba 1.00000 0.76020 0.23980 1.00000
  Ba3 Ba 0.99249 0.24311 0.24311 1.00000
  Ba4 Ba 0.50000 0.75920 0.24080 1.00000
  Ba5 Ba 0.50000 0.24080 0.75920 1.00000
  Ba6 Ba 0.00751 0.75689 0.75689 1.00000
  Ba7 Ba 0.00000 0.23980 0.76020 1.00000
  Ba8 Ba 0.52415 0.77166 0.77166 1.00000
  As1 As 0.50000 0.00000 0.00000 1.00000
  As2 As 0.00000 0.50000 0.00000 1.00000
  As3 As 0.00000 0.00000 0.00000 1.00000
  As4 As 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
  Cl3 Cl 0.50000 0.50000 0.50000 1.00000
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