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Sb3Cl4

Alexandria ALEX

Alex-ID: agm005487343 · 空间群: I4/mmm (#139)

基础信息

化学式
Sb3Cl4
Alex-ID
agm005487343
元素数
2
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
200.83
ų
晶胞参数 a
15.8704
Å
晶胞参数 b
15.8704
Å
晶胞参数 c
15.8704
Å
α 角
167.05
°
β 角
167.05
°
γ 角
18.36
°

组成

元素组成(原子分数)
组成信息
化学式
Sb3Cl4
Sb
3.00 · 42.9%
Cl
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.5136
eV/atom
形成能
-0.4968
eV/atom
校正后总能量
-20.8600
eV
原始总能量
-20.8600
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
4.0833
总磁矩
0.5685
μB

其他信息

原型 ID

A3B4_17_spg139

分解产物

SbCl3 Sb

计算时间

2023-03-19 11:02:39.966713

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: agm005487343).

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 agm005487343
data_agm005487343
_cell_length_a     15.87038
_cell_length_b     15.87038
_cell_length_c     15.87038
_cell_angle_alpha  167.04668
_cell_angle_beta   167.04668
_cell_angle_gamma  18.35820
_cell_volume       200.83120
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.71589 0.71589 0.00000 1.00000
  Sb3 Sb 0.28411 0.28411 0.00000 1.00000
  Cl1 Cl 0.83581 0.83581 0.00000 1.00000
  Cl2 Cl 0.16419 0.16419 0.00000 1.00000
  Cl3 Cl 0.55349 0.55349 0.00000 1.00000
  Cl4 Cl 0.44651 0.44651 0.00000 1.00000
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