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Sb3SeBr7

Alexandria ALEX

Alex-ID: agm005960667 · 空间群: Cm (#8)

基础信息

化学式
Sb3SeBr7
Alex-ID
agm005960667
元素数
3
位点数
11
空间群
Cm (#8)
晶系
monoclinic
体积
423.15
ų
晶胞参数 a
8.2519
Å
晶胞参数 b
8.4029
Å
晶胞参数 c
8.1300
Å
α 角
75.79
°
β 角
59.50
°
γ 角
60.59
°

组成

元素组成(原子分数)
组成信息
化学式
Sb3SeBr7
Sb
3.00 · 27.3%
Se
1.00 · 9.1%
Br
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.0136
eV/atom
形成能
-0.5498
eV/atom
校正后总能量
-33.6158
eV
原始总能量
-33.6158
eV

电子结构

间接带隙
1.7688
eV
直接带隙
2.1400
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C7_23_spg8

分解产物

SbSeBr SbBr3

计算时间

2023-08-12 21:04:34.486084

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: agm005960667).

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 agm005960667
data_agm005960667
_cell_length_a     8.25194
_cell_length_b     8.40287
_cell_length_c     8.12996
_cell_angle_alpha  75.79199
_cell_angle_beta   59.50244
_cell_angle_gamma  60.59242
_cell_volume       423.14585
_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 0.05786 0.25245 0.63182 1.00000
  Sb2 Sb 0.58851 0.73201 0.60314 1.00000
  Sb3 Sb 0.07634 0.73201 0.60314 1.00000
  Se1 Se 0.79834 0.57207 0.83125 1.00000
  Br1 Br 0.37156 0.90123 0.35565 1.00000
  Br2 Br 0.28911 0.58875 0.83304 1.00000
  Br3 Br 0.86378 0.89709 0.37536 1.00000
  Br4 Br 0.25720 0.10802 0.84495 1.00000
  Br5 Br 0.78984 0.10802 0.84495 1.00000
  Br6 Br 0.34527 0.44545 0.37275 1.00000
  Br7 Br 0.83652 0.44545 0.37275 1.00000
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