Sc3BS2

Alexandria ALEX

Alex-ID: agm005836699 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Sc3BS2

Alex-ID

agm005836699

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

407.66

Å³

晶胞参数 a

6.3131

晶胞参数 b

6.3131

晶胞参数 c

11.4295

α 角

100.69

β 角

100.69

γ 角

109.15

组成

元素组成（原子分数）

组成信息

化学式

Sc3BS2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.0624

eV/atom

形成能

-1.6501

eV/atom

校正后总能量

-175.3110

原始总能量

-170.0033

电子结构

间接带隙

0.0000

直接带隙

0.0050

费米能级态密度

8.5136

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

Sc6BS5 ScB2 Sc

计算时间

2023-08-07 05:22:33.570189

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: agm005836699).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005836699
data_agm005836699
_cell_length_a     6.31311
_cell_length_b     6.31311
_cell_length_c     11.42945
_cell_angle_alpha  100.69381
_cell_angle_beta   100.69381
_cell_angle_gamma  109.15419
_cell_volume       407.65868
_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
  Sc1 Sc 0.16135 0.68690 0.82351 1.00000
  Sc2 Sc 0.66216 0.13661 0.82351 1.00000
  Sc3 Sc 0.08865 0.06310 0.67649 1.00000
  Sc4 Sc 0.58784 0.61339 0.67649 1.00000
  Sc5 Sc 0.02679 0.52679 0.50000 1.00000
  Sc6 Sc 0.47321 0.97321 0.50000 1.00000
  Sc7 Sc 0.38661 0.41216 0.32351 1.00000
  Sc8 Sc 0.93690 0.91135 0.32351 1.00000
  Sc9 Sc 0.86339 0.33784 0.17649 1.00000
  Sc10 Sc 0.31310 0.83865 0.17649 1.00000
  Sc11 Sc 0.22321 0.22321 0.00000 1.00000
  Sc12 Sc 0.77679 0.77679 1.00000 1.00000
  B1 B 0.91636 0.91636 0.83272 1.00000
  B2 B 0.33364 0.83364 0.66728 1.00000
  B3 B 0.16636 0.66636 0.33272 1.00000
  B4 B 0.08364 0.08364 0.16728 1.00000
  S1 S 0.99705 0.49705 0.99410 1.00000
  S2 S 0.41939 0.41939 0.83879 1.00000
  S3 S 0.83061 0.33061 0.66121 1.00000
  S4 S 0.25295 0.25295 0.50590 1.00000
  S5 S 0.74705 0.74705 0.49410 1.00000
  S6 S 0.66939 0.16939 0.33879 1.00000
  S7 S 0.58061 0.58061 0.16121 1.00000
  S8 S 0.50295 0.00295 0.00590 1.00000

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