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Dy2Y4Sc

Alexandria ALEX

Alex-ID: agm003440481 · 空间群: C2 (#5)

基础信息

化学式
Dy2Y4Sc
Alex-ID
agm003440481
元素数
3
位点数
14
空间群
C2 (#5)
晶系
monoclinic
体积
437.43
ų
晶胞参数 a
8.7483
Å
晶胞参数 b
8.7634
Å
晶胞参数 c
8.7617
Å
α 角
135.20
°
β 角
98.72
°
γ 角
98.01
°

组成

元素组成(原子分数)
组成信息
化学式
Dy2Y4Sc
Dy
4.00 · 28.6%
Y
8.00 · 57.1%
Sc
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1909
eV/atom
形成能
0.1875
eV/atom
校正后总能量
-80.1570
eV
原始总能量
-80.1570
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0110
eV
费米能级态密度
19.7517
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_1422_spg5

分解产物

Dy5Y DyY5 Sc

计算时间

2022-02-19 15:17:01.210994

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: agm003440481).

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 agm003440481
data_agm003440481
_cell_length_a     8.74826
_cell_length_b     8.76337
_cell_length_c     8.76166
_cell_angle_alpha  135.20364
_cell_angle_beta   98.71860
_cell_angle_gamma  98.00786
_cell_volume       437.43070
_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
  Dy1 Dy 0.65382 0.25785 0.60303 1.00000
  Dy2 Dy 0.59587 0.69917 0.10381 1.00000
  Dy3 Dy 0.62523 0.34739 0.22245 1.00000
  Dy4 Dy 0.12523 0.41992 0.79536 1.00000
  Y1 Y 0.89355 0.14511 0.27779 1.00000
  Y2 Y 0.38673 0.68833 0.33654 1.00000
  Y3 Y 0.86353 0.69998 0.80204 1.00000
  Y4 Y 0.79937 0.02701 0.73015 1.00000
  Y5 Y 0.28573 0.01926 0.22305 1.00000
  Y6 Y 0.35680 0.13389 0.75156 1.00000
  Y7 Y 0.45036 0.68021 0.72696 1.00000
  Y8 Y 0.96406 0.68765 0.23333 1.00000
  Sc1 Sc 0.10133 0.69541 0.59990 1.00000
  Sc2 Sc 0.14838 0.24883 0.09403 1.00000
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