Sc7SBr12

Alexandria ALEX

Alex-ID: agm005803446 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

Sc7SBr12

Alex-ID

agm005803446

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

534.41

Å³

晶胞参数 a

8.6753

晶胞参数 b

8.6753

晶胞参数 c

8.6753

α 角

107.61

β 角

107.61

γ 角

107.61

组成

元素组成（原子分数）

组成信息

化学式

Sc7SBr12

7.00 · 35.0%

1.00 · 5.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.6387

eV/atom

校正后总能量

-101.2960

原始总能量

-100.6325

电子结构

间接带隙

0.0172

直接带隙

0.1851

费米能级态密度

5.1412

总磁矩

0.9632

μB

其他信息

原型 ID

AB7C12_6_spg148

分解产物

Sc7SBr12

计算时间

2023-07-16 10:01:45.728269

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: agm005803446).

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 agm005803446
data_agm005803446
_cell_length_a     8.67532
_cell_length_b     8.67532
_cell_length_c     8.67532
_cell_angle_alpha  107.61237
_cell_angle_beta   107.61236
_cell_angle_gamma  107.61236
_cell_volume       534.41031
_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 0.96820 0.69366 0.89768 1.00000
  Sc2 Sc 0.30634 0.10232 0.03180 1.00000
  Sc3 Sc 0.10232 0.03180 0.30634 1.00000
  Sc4 Sc 0.50000 0.50000 0.50000 1.00000
  Sc5 Sc 0.89768 0.96820 0.69366 1.00000
  Sc6 Sc 0.69366 0.89768 0.96820 1.00000
  Sc7 Sc 0.03180 0.30634 0.10232 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.92349 0.31200 0.77814 1.00000
  Br2 Br 0.68800 0.22186 0.07651 1.00000
  Br3 Br 0.45986 0.15411 0.38302 1.00000
  Br4 Br 0.84589 0.61698 0.54014 1.00000
  Br5 Br 0.22186 0.07651 0.68800 1.00000
  Br6 Br 0.61698 0.54014 0.84589 1.00000
  Br7 Br 0.38302 0.45986 0.15411 1.00000
  Br8 Br 0.77814 0.92349 0.31200 1.00000
  Br9 Br 0.15411 0.38302 0.45986 1.00000
  Br10 Br 0.54014 0.84589 0.61698 1.00000
  Br11 Br 0.31200 0.77814 0.92349 1.00000
  Br12 Br 0.07651 0.68800 0.22186 1.00000

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