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YScI3

Alexandria ALEX

Alex-ID: agm005907906 · 空间群: C2/m (#12)

基础信息

化学式
YScI3
Alex-ID
agm005907906
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
385.43
ų
晶胞参数 a
3.9613
Å
晶胞参数 b
10.0464
Å
晶胞参数 c
10.5036
Å
α 角
71.68
°
β 角
79.13
°
γ 角
78.63
°

组成

元素组成(原子分数)
组成信息
化学式
YScI3
Y
2.00 · 20.0%
Sc
2.00 · 20.0%
I
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1042
eV/atom
形成能
-1.0299
eV/atom
校正后总能量
-45.1889
eV
原始总能量
-45.1889
eV

电子结构

间接带隙
0.4206
eV
直接带隙
0.5566
eV
费米能级态密度
0.6975
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_5190_spg12

分解产物

YI3 Sc

计算时间

2023-07-05 17:51:02.650266

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: agm005907906).

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 agm005907906
data_agm005907906
_cell_length_a     3.96135
_cell_length_b     10.04639
_cell_length_c     10.50364
_cell_angle_alpha  71.68067
_cell_angle_beta   79.13064
_cell_angle_gamma  78.62948
_cell_volume       385.42563
_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
  Y1 Y 0.12672 0.01704 0.72953 1.00000
  Y2 Y 0.87328 0.98296 0.27047 1.00000
  Sc1 Sc 0.43761 0.16059 0.96418 1.00000
  Sc2 Sc 0.56239 0.83941 0.03582 1.00000
  I1 I 0.66585 0.17183 0.49647 1.00000
  I2 I 0.33415 0.82817 0.50353 1.00000
  I3 I 0.20498 0.70516 0.88488 1.00000
  I4 I 0.79502 0.29484 0.11512 1.00000
  I5 I 0.96368 0.31935 0.75329 1.00000
  I6 I 0.03632 0.68065 0.24671 1.00000
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