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Nd5DyY2Sc

Alexandria ALEX

Alex-ID: agm005152605 · 空间群: Cmcm (#63)

基础信息

化学式
Nd5DyY2Sc
Alex-ID
agm005152605
元素数
4
位点数
18
空间群
Cmcm (#63)
晶系
orthorhombic
体积
607.06
ų
晶胞参数 a
5.3913
Å
晶胞参数 b
11.3235
Å
晶胞参数 c
10.2383
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.77
°

组成

元素组成(原子分数)
组成信息
化学式
Nd5DyY2Sc
Nd
10.00 · 55.6%
Dy
2.00 · 11.1%
Y
4.00 · 22.2%
Sc
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1312
eV/atom
形成能
0.1246
eV/atom
校正后总能量
-93.2032
eV
原始总能量
-93.2032
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
26.7753
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_252_spg36

分解产物

Nd3(DyY2)2 Nd3Dy5 Nd NdYSc6

计算时间

2023-01-19 13:54:03.482394

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: agm005152605).

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 agm005152605
data_agm005152605
_cell_length_a     5.39127
_cell_length_b     11.32349
_cell_length_c     10.23828
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.77189
_cell_volume       607.05782
_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
  Nd1 Nd 0.37395 0.74790 0.00811 1.00000
  Nd2 Nd 0.72156 0.44312 0.82145 1.00000
  Nd3 Nd 0.50013 0.00026 0.75787 1.00000
  Nd4 Nd 0.27899 0.55797 0.69595 1.00000
  Nd5 Nd 0.00076 0.00152 0.50797 1.00000
  Nd6 Nd 0.62605 0.25210 0.50811 1.00000
  Nd7 Nd 0.27844 0.55688 0.32145 1.00000
  Nd8 Nd 0.49987 0.99974 0.25787 1.00000
  Nd9 Nd 0.72101 0.44203 0.19595 1.00000
  Nd10 Nd 0.99924 0.99848 0.00797 1.00000
  Dy1 Dy 0.60139 0.20278 0.00800 1.00000
  Dy2 Dy 0.39861 0.79722 0.50800 1.00000
  Y1 Y 0.88434 0.76869 0.75612 1.00000
  Y2 Y 0.11613 0.23226 0.75983 1.00000
  Y3 Y 0.11566 0.23131 0.25612 1.00000
  Y4 Y 0.88387 0.76774 0.25983 1.00000
  Sc1 Sc 0.78546 0.57093 0.50867 1.00000
  Sc2 Sc 0.21454 0.42907 0.00867 1.00000
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