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ScBr2

Alexandria ALEX

Alex-ID: agm005456445 · 空间群: C2/m (#12)

基础信息

化学式
ScBr2
Alex-ID
agm005456445
元素数
2
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
190.72
ų
晶胞参数 a
6.5790
Å
晶胞参数 b
6.5790
Å
晶胞参数 c
10.2748
Å
α 角
53.12
°
β 角
53.12
°
γ 角
33.38
°

组成

元素组成(原子分数)
组成信息
化学式
ScBr2
Sc
2.00 · 33.3%
Br
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.1697
eV/atom
形成能
-1.3831
eV/atom
校正后总能量
-27.6533
eV
原始总能量
-27.6533
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1516
eV
费米能级态密度
4.5709
总磁矩
-0.0181
μB

其他信息

原型 ID

AB2_145_spg12

分解产物

Sc2Br3 ScBr3

计算时间

2023-03-21 20:22:12.558098

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: agm005456445).

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 agm005456445
data_agm005456445
_cell_length_a     6.57896
_cell_length_b     6.57896
_cell_length_c     10.27476
_cell_angle_alpha  53.11950
_cell_angle_beta   53.11950
_cell_angle_gamma  33.38498
_cell_volume       190.72374
_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 0.81488 0.81488 0.10455 1.00000
  Sc2 Sc 0.18512 0.18512 0.89545 1.00000
  Br1 Br 0.41887 0.41887 0.86026 1.00000
  Br2 Br 0.22256 0.22256 0.33502 1.00000
  Br3 Br 0.77744 0.77744 0.66498 1.00000
  Br4 Br 0.58113 0.58113 0.13974 1.00000
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