导航

HEAS Data Platform · 材料科学计算数据库

ScIn2

Alexandria ALEX

Alex-ID: agm005482483 · 空间群: Fmmm (#69)

基础信息

化学式
ScIn2
Alex-ID
agm005482483
元素数
2
位点数
6
空间群
Fmmm (#69)
晶系
orthorhombic
体积
143.21
ų
晶胞参数 a
6.8376
Å
晶胞参数 b
6.8376
Å
晶胞参数 c
4.3981
Å
α 角
90.00
°
β 角
90.00
°
γ 角
135.86
°

组成

元素组成(原子分数)
组成信息
化学式
ScIn2
Sc
2.00 · 33.3%
In
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.1634
eV/atom
形成能
-0.1774
eV/atom
校正后总能量
-24.8060
eV
原始总能量
-24.8060
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0097
eV
费米能级态密度
4.4736
总磁矩
1.1397
μB

其他信息

原型 ID

AB2_1967_spg69

分解产物

ScIn2

计算时间

2023-03-21 20:40:54.668081

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: agm005482483).

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 agm005482483
data_agm005482483
_cell_length_a     6.83757
_cell_length_b     6.83757
_cell_length_c     4.39815
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  135.85511
_cell_volume       143.21174
_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 0.25014 0.25014 0.75000 1.00000
  Sc2 Sc 0.74986 0.74986 0.25000 1.00000
  In1 In 0.91462 0.58596 0.75000 1.00000
  In2 In 0.08538 0.41404 0.25000 1.00000
  In3 In 0.58596 0.91462 0.75000 1.00000
  In4 In 0.41404 0.08538 0.25000 1.00000
获取直接链接