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B2S3

Alexandria ALEX

Alex-ID: agm084523811 · 空间群: R3 (#146)

基础信息

化学式
B2S3
Alex-ID
agm084523811
元素数
2
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
258.72
ų
晶胞参数 a
6.7076
Å
晶胞参数 b
6.7132
Å
晶胞参数 c
6.6982
Å
α 角
105.43
°
β 角
106.17
°
γ 角
105.92
°

组成

元素组成(原子分数)
组成信息
化学式
B2S3
B
4.00 · 40.0%
S
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0989
eV/atom
形成能
-0.7308
eV/atom
校正后总能量
-58.7825
eV
原始总能量
-54.8017
eV

电子结构

间接带隙
2.0451
eV
直接带隙
2.3111
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3_505_spg43

分解产物

B2S3

计算时间

2025-03-14 10:35:46

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: agm084523811).

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 agm084523811
data_agm084523811
_cell_length_a     6.70765
_cell_length_b     6.71317
_cell_length_c     6.69823
_cell_angle_alpha  105.43291
_cell_angle_beta   106.16833
_cell_angle_gamma  105.91667
_cell_volume       258.72377
_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
  B1 B 0.86423 0.61184 0.13079 1.00000
  B2 B 0.77832 0.77991 0.77896 1.00000
  B3 B 0.13065 0.86382 0.61231 1.00000
  B4 B 0.61332 0.13157 0.86480 1.00000
  S1 S 0.34267 0.11494 0.85889 1.00000
  S2 S 0.64862 0.68449 0.95871 1.00000
  S3 S 0.85984 0.34274 0.11756 1.00000
  S4 S 0.95744 0.65010 0.68488 1.00000
  S5 S 0.68737 0.96307 0.65105 1.00000
  S6 S 0.11753 0.85753 0.34205 1.00000
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