导航

HEAS Data Platform · 材料科学计算数据库

ScSnI

Alexandria ALEX

Alex-ID: agm002017374 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
ScSnI
Alex-ID
agm002017374
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
376.90
ų
晶胞参数 a
12.8739
Å
晶胞参数 b
4.1549
Å
晶胞参数 c
7.1775
Å
α 角
90.00
°
β 角
100.98
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
ScSnI
Sc
4.00 · 33.3%
Sn
4.00 · 33.3%
I
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1225
eV/atom
形成能
-0.7272
eV/atom
校正后总能量
-56.2643
eV
原始总能量
-56.2643
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0305
eV
费米能级态密度
3.7793
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_4683_spg166

分解产物

Sc6Sn5 ScSn2 ScI3

计算时间

2021-11-13 05:09:34.160656

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: agm002017374).

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 agm002017374
data_agm002017374
_cell_length_a     12.87393
_cell_length_b     4.15494
_cell_length_c     7.17752
_cell_angle_alpha  90.00000
_cell_angle_beta   100.98344
_cell_angle_gamma  90.00000
_cell_volume       376.89558
_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 0.20304 0.00000 0.40265 1.00000
  Sc2 Sc 0.79696 0.00000 0.59735 1.00000
  Sc3 Sc 0.20304 0.50000 0.90265 1.00000
  Sc4 Sc 0.79696 0.50000 0.09735 1.00000
  Sn1 Sn 0.06368 0.00000 0.68878 1.00000
  Sn2 Sn 0.93632 0.00000 0.31122 1.00000
  Sn3 Sn 0.06368 0.50000 0.18878 1.00000
  Sn4 Sn 0.93632 0.50000 0.81122 1.00000
  I1 I 0.34544 0.00000 0.11750 1.00000
  I2 I 0.65456 0.00000 0.88250 1.00000
  I3 I 0.34544 0.50000 0.61750 1.00000
  I4 I 0.65456 0.50000 0.38250 1.00000
获取直接链接