导航

HEAS Data Platform · 材料科学计算数据库

Sc3BiSe2

Alexandria ALEX

Alex-ID: agm005803429 · 空间群: Imma (#74)

基础信息

化学式
Sc3BiSe2
Alex-ID
agm005803429
元素数
3
位点数
12
空间群
Imma (#74)
晶系
orthorhombic
体积
317.74
ų
晶胞参数 a
8.6601
Å
晶胞参数 b
7.6540
Å
晶胞参数 c
7.6540
Å
α 角
54.21
°
β 角
55.55
°
γ 角
55.55
°

组成

元素组成(原子分数)
组成信息
化学式
Sc3BiSe2
Sc
6.00 · 50.0%
Bi
2.00 · 16.7%
Se
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2768
eV/atom
形成能
-1.0314
eV/atom
校正后总能量
-72.0907
eV
原始总能量
-72.0907
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
8.2527
总磁矩
1.9359
μB

其他信息

原型 ID

AB2C3_1011_spg74

分解产物

ScBi ScSe

计算时间

2023-08-24 19:27:29.497267

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: agm005803429).

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 agm005803429
data_agm005803429
_cell_length_a     8.66011
_cell_length_b     7.65402
_cell_length_c     7.65401
_cell_angle_alpha  54.20860
_cell_angle_beta   55.54745
_cell_angle_gamma  55.54746
_cell_volume       317.73890
_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 1.00000 0.71595 0.28405 1.00000
  Sc2 Sc 0.00000 0.28405 0.71595 1.00000
  Sc3 Sc 0.50000 0.78405 0.21595 1.00000
  Sc4 Sc 0.50000 0.00000 0.50000 1.00000
  Sc5 Sc 0.50000 0.50000 0.00000 1.00000
  Sc6 Sc 0.50000 0.21595 0.78405 1.00000
  Bi1 Bi 0.18623 0.25000 0.25000 1.00000
  Bi2 Bi 0.81377 0.75000 0.75000 1.00000
  Se1 Se 0.25716 0.94629 0.94629 1.00000
  Se2 Se 0.35025 0.44629 0.44629 1.00000
  Se3 Se 0.64975 0.55371 0.55371 1.00000
  Se4 Se 0.74284 0.05371 0.05371 1.00000
获取直接链接