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Sc2SeBr3

Alexandria ALEX

Alex-ID: agm005688046 · 空间群: C2/m (#12)

基础信息

化学式
Sc2SeBr3
Alex-ID
agm005688046
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
356.43
ų
晶胞参数 a
3.8170
Å
晶胞参数 b
8.9010
Å
晶胞参数 c
10.9415
Å
α 角
92.16
°
β 角
79.95
°
γ 角
77.62
°

组成

元素组成(原子分数)
组成信息
化学式
Sc2SeBr3
Sc
4.00 · 33.3%
Se
2.00 · 16.7%
Br
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0763
eV/atom
形成能
-1.6103
eV/atom
校正后总能量
-61.6677
eV
原始总能量
-61.6677
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
7.6785
总磁矩
0.2716
μB

其他信息

原型 ID

AB2C3_993_spg12

分解产物

ScSe ScBr3

计算时间

2023-08-24 18:44:19.712985

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: agm005688046).

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 agm005688046
data_agm005688046
_cell_length_a     3.81695
_cell_length_b     8.90100
_cell_length_c     10.94150
_cell_angle_alpha  92.16054
_cell_angle_beta   79.95477
_cell_angle_gamma  77.61900
_cell_volume       356.43087
_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 0.88331 0.37580 0.85758 1.00000
  Sc2 Sc 0.11669 0.62420 0.14242 1.00000
  Sc3 Sc 0.61872 0.13620 0.62635 1.00000
  Sc4 Sc 0.38128 0.86380 0.37365 1.00000
  Se1 Se 0.43381 0.43026 0.70212 1.00000
  Se2 Se 0.56619 0.56974 0.29788 1.00000
  Br1 Br 0.06932 0.06347 0.79788 1.00000
  Br2 Br 0.93068 0.93653 0.20212 1.00000
  Br3 Br 0.68133 0.67938 0.95796 1.00000
  Br4 Br 0.31867 0.32062 0.04204 1.00000
  Br5 Br 0.81330 0.82188 0.55153 1.00000
  Br6 Br 0.18670 0.17812 0.44847 1.00000
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