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Y2Sc6Ru

Alexandria ALEX

Alex-ID: agm097259641 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Y2Sc6Ru
Alex-ID
agm097259641
元素数
3
位点数
9
空间群
P4/mmm (#123)
晶系
tetragonal
体积
233.20
ų
晶胞参数 a
5.0143
Å
晶胞参数 b
5.0143
Å
晶胞参数 c
9.2748
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Y2Sc6Ru
Y
2.00 · 22.2%
Sc
6.00 · 66.7%
Ru
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.1064
eV/atom
形成能
-0.0659
eV/atom
校正后总能量
-60.7840
eV
原始总能量
-60.7840
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.9496
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_4347_spg65

分解产物

Sc44Ru7 Sc11Ru4 Y

计算时间

2025-04-07 05:52:58

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: agm097259641).

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 agm097259641
data_agm097259641
_cell_length_a     5.01433
_cell_length_b     5.01433
_cell_length_c     9.27476
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.20050
_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 0.75666 1.00000
  Y2 Y 0.00000 0.00000 0.24334 1.00000
  Sc1 Sc 0.50000 0.50000 0.72401 1.00000
  Sc2 Sc 0.50000 0.50000 0.27599 1.00000
  Sc3 Sc 0.00000 0.50000 0.00000 1.00000
  Sc4 Sc 0.00000 0.50000 0.50000 1.00000
  Sc5 Sc 0.50000 0.00000 0.00000 1.00000
  Sc6 Sc 0.50000 0.00000 0.50000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
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