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Nd8YSc3

Alexandria ALEX

Alex-ID: agm006010108 · 空间群: Immm (#71)

基础信息

化学式
Nd8YSc3
Alex-ID
agm006010108
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
423.84
ų
晶胞参数 a
8.6082
Å
晶胞参数 b
8.6082
Å
晶胞参数 c
8.6082
Å
α 角
95.94
°
β 角
133.59
°
γ 角
101.95
°

组成

元素组成(原子分数)
组成信息
化学式
Nd8YSc3
Nd
8.00 · 66.7%
Y
1.00 · 8.3%
Sc
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.4103
eV/atom
形成能
0.4026
eV/atom
校正后总能量
-58.8058
eV
原始总能量
-58.8058
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
18.2685
总磁矩
0.0001
μB

其他信息

原型 ID

AB3C8_277_spg71

分解产物

NdYSc6 Nd NdY2

计算时间

2023-09-12 12:55:01

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: agm006010108).

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 agm006010108
data_agm006010108
_cell_length_a     8.60822
_cell_length_b     8.60821
_cell_length_c     8.60822
_cell_angle_alpha  95.94078
_cell_angle_beta   133.58945
_cell_angle_gamma  101.94740
_cell_volume       423.84116
_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 0.51150 0.28878 0.22261 1.00000
  Nd2 Nd 0.48850 0.71112 0.77728 1.00000
  Nd3 Nd 0.93383 0.71122 0.22272 1.00000
  Nd4 Nd 0.06616 0.28888 0.77738 1.00000
  Nd5 Nd 0.16484 0.41781 0.25213 1.00000
  Nd6 Nd 0.83516 0.08730 0.25297 1.00000
  Nd7 Nd 0.83433 0.58219 0.74703 1.00000
  Nd8 Nd 0.16568 0.91270 0.74787 1.00000
  Y1 Y 0.00001 0.00000 0.00001 1.00000
  Sc1 Sc 0.50000 0.71381 0.21381 1.00000
  Sc2 Sc 0.50000 0.28619 0.78619 1.00000
  Sc3 Sc 0.00000 0.50000 0.50000 1.00000
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