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Y2Sc

Alexandria ALEX

Alex-ID: agm020095370 · 空间群: C2/c (#15)

基础信息

化学式
Y2Sc
Alex-ID
agm020095370
元素数
2
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
354.49
ų
晶胞参数 a
9.1660
Å
晶胞参数 b
9.1660
Å
晶胞参数 c
6.0168
Å
α 角
90.03
°
β 角
89.97
°
γ 角
135.47
°

组成

元素组成(原子分数)
组成信息
化学式
Y2Sc
Y
8.00 · 66.7%
Sc
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0585
eV/atom
形成能
0.0585
eV/atom
校正后总能量
-76.3285
eV
原始总能量
-76.3285
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0044
eV
费米能级态密度
20.0414
总磁矩
0.0002
μB

其他信息

原型 ID

AB2_8286_spg121

分解产物

Sc Y

计算时间

2025-04-14 07:55:10

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: agm020095370).

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 agm020095370
data_agm020095370
_cell_length_a     9.16605
_cell_length_b     9.16605
_cell_length_c     6.01682
_cell_angle_alpha  90.02847
_cell_angle_beta   89.97153
_cell_angle_gamma  135.47183
_cell_volume       354.49462
_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 0.87273 0.87273 0.25000 1.00000
  Y2 Y 0.12727 0.12727 0.75000 1.00000
  Y3 Y 0.62253 0.62253 0.75000 1.00000
  Y4 Y 0.37747 0.37747 0.25000 1.00000
  Y5 Y 0.04344 0.70408 0.91250 1.00000
  Y6 Y 0.70408 0.04344 0.58750 1.00000
  Y7 Y 0.29592 0.95656 0.41250 1.00000
  Y8 Y 0.95656 0.29592 0.08750 1.00000
  Sc1 Sc 0.79168 0.45595 0.41900 1.00000
  Sc2 Sc 0.54405 0.20832 0.91900 1.00000
  Sc3 Sc 0.45595 0.79168 0.08100 1.00000
  Sc4 Sc 0.20832 0.54405 0.58100 1.00000
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