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SbSBr

Alexandria ALEX

Alex-ID: agm073901002 · 空间群: P6_1 (#169)

基础信息

化学式
SbSBr
Alex-ID
agm073901002
元素数
3
位点数
18
空间群
P6_1 (#169)
晶系
hexagonal
体积
648.35
ų
晶胞参数 a
13.6762
Å
晶胞参数 b
13.6762
Å
晶胞参数 c
4.0026
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
SbSBr
Sb
6.00 · 33.3%
S
6.00 · 33.3%
Br
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0032
eV/atom
形成能
-0.6532
eV/atom
校正后总能量
-71.2931
eV
原始总能量
-67.3124
eV

电子结构

间接带隙
1.5914
eV
直接带隙
1.6418
eV
费米能级态密度
-0.0001
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_9581_spg148

分解产物

SbSBr

计算时间

2024-12-30 04:15:37

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: agm073901002).

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 agm073901002
data_agm073901002
_cell_length_a     13.67622
_cell_length_b     13.67622
_cell_length_c     4.00263
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       648.34817
_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 0.02706 0.39737 0.19519 1.00000
  Sb2 Sb 0.60263 0.62969 0.52852 1.00000
  Sb3 Sb 0.37031 0.97294 0.86186 1.00000
  Sb4 Sb 0.97294 0.60263 0.69519 1.00000
  Sb5 Sb 0.39737 0.37031 0.02852 1.00000
  Sb6 Sb 0.62969 0.02706 0.36186 1.00000
  S1 S 0.42545 0.87655 0.34952 1.00000
  S2 S 0.12345 0.54890 0.68285 1.00000
  S3 S 0.45110 0.57455 0.01618 1.00000
  S4 S 0.57455 0.12345 0.84952 1.00000
  S5 S 0.87655 0.45110 0.18285 1.00000
  S6 S 0.54890 0.42545 0.51618 1.00000
  Br1 Br 0.11409 0.77304 0.17812 1.00000
  Br2 Br 0.22696 0.34105 0.51145 1.00000
  Br3 Br 0.65895 0.88591 0.84479 1.00000
  Br4 Br 0.88591 0.22696 0.67812 1.00000
  Br5 Br 0.77304 0.65895 0.01145 1.00000
  Br6 Br 0.34105 0.11409 0.34479 1.00000
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