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YSc5In6

Alexandria ALEX

Alex-ID: agm067828500 · 空间群: C2/m (#12)

基础信息

化学式
YSc5In6
Alex-ID
agm067828500
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
278.04
ų
晶胞参数 a
8.4777
Å
晶胞参数 b
8.4777
Å
晶胞参数 c
5.3986
Å
α 角
86.79
°
β 角
93.21
°
γ 角
134.12
°

组成

元素组成(原子分数)
组成信息
化学式
YSc5In6
Y
1.00 · 8.3%
Sc
5.00 · 41.7%
In
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0098
eV/atom
形成能
-0.4200
eV/atom
校正后总能量
-59.7784
eV
原始总能量
-59.7784
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
7.5692
总磁矩
1.8195
μB

其他信息

原型 ID

AB5C6_60_spg12

分解产物

ScIn YIn

计算时间

2025-03-02 02:49:19

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: agm067828500).

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 agm067828500
data_agm067828500
_cell_length_a     8.47775
_cell_length_b     8.47775
_cell_length_c     5.39857
_cell_angle_alpha  86.79131
_cell_angle_beta   93.20869
_cell_angle_gamma  134.11729
_cell_volume       278.04147
_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 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.16653 0.83347 0.15661 1.00000
  Sc2 Sc 0.33332 0.66668 0.83381 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
  Sc4 Sc 0.66668 0.33332 0.16619 1.00000
  Sc5 Sc 0.83347 0.16653 0.84339 1.00000
  In1 In 0.57583 0.91486 0.33534 1.00000
  In2 In 0.08514 0.42417 0.33534 1.00000
  In3 In 0.74050 0.74050 0.00000 1.00000
  In4 In 0.25950 0.25950 0.00000 1.00000
  In5 In 0.91486 0.57583 0.66466 1.00000
  In6 In 0.42417 0.08514 0.66466 1.00000
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