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Sb4Cl

Alexandria ALEX

Alex-ID: agm005527770 · 空间群: I-43m (#217)

Alexandria Database API

基础信息

化学式
Sb4Cl
Alex-ID
agm005527770
元素数
2
位点数
20
空间群
I-43m (#217)
晶系
cubic
体积
608.81
ų
晶胞参数 a
9.2479
Å
晶胞参数 b
9.2479
Å
晶胞参数 c
9.2479
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Sb4Cl
Sb
16.00 · 80.0%
Cl
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.3409
eV/atom
形成能
-0.0127
eV/atom
校正后总能量
-71.2281
eV
原始总能量
-71.2281
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
16.3732
总磁矩
0.0000
μB

其他信息

原型 ID

AB4_285_spg197

分解产物

SbCl3 Sb

计算时间

2023-08-19 17:12:24

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: agm005527770).

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 agm005527770
data_agm005527770
_cell_length_a     9.24786
_cell_length_b     9.24786
_cell_length_c     9.24786
_cell_angle_alpha  109.47259
_cell_angle_beta   109.47263
_cell_angle_gamma  109.47263
_cell_volume       608.80698
_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 0.76574 0.76574 0.76574 1.00000
  Sb2 Sb 0.23423 0.00021 0.99980 1.00000
  Sb3 Sb 0.99980 0.23423 0.00021 1.00000
  Sb4 Sb 0.00021 0.99980 0.23423 1.00000
  Sb5 Sb 0.65684 0.65684 0.00001 1.00000
  Sb6 Sb 0.34299 0.34334 0.99998 1.00000
  Sb7 Sb 0.65684 0.00001 0.65684 1.00000
  Sb8 Sb 0.34334 0.99998 0.34299 1.00000
  Sb9 Sb 0.00001 0.65684 0.65684 1.00000
  Sb10 Sb 0.99998 0.34299 0.34334 1.00000
  Sb11 Sb 0.25011 0.75010 0.50012 1.00000
  Sb12 Sb 0.74992 0.24980 0.49992 1.00000
  Sb13 Sb 0.75010 0.50012 0.25011 1.00000
  Sb14 Sb 0.24980 0.49992 0.74992 1.00000
  Sb15 Sb 0.50012 0.25011 0.75010 1.00000
  Sb16 Sb 0.49992 0.74992 0.24980 1.00000
  Cl1 Cl 0.48975 0.48975 0.48975 1.00000
  Cl2 Cl 0.51023 0.99992 0.00012 1.00000
  Cl3 Cl 0.00012 0.51023 0.99992 1.00000
  Cl4 Cl 0.99992 0.00012 0.51023 1.00000
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