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NdY5Th2

Alexandria ALEX

Alex-ID: agm003473129 · 空间群: Cmcm (#63)

基础信息

化学式
NdY5Th2
Alex-ID
agm003473129
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
530.69
ų
晶胞参数 a
5.6243
Å
晶胞参数 b
6.3130
Å
晶胞参数 c
16.6944
Å
α 角
90.00
°
β 角
90.00
°
γ 角
116.45
°

组成

元素组成(原子分数)
组成信息
化学式
NdY5Th2
Nd
2.00 · 12.5%
Y
10.00 · 62.5%
Th
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.1895
eV/atom
形成能
0.1779
eV/atom
校正后总能量
-101.0192
eV
原始总能量
-101.0192
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0119
eV
费米能级态密度
23.5597
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_411_spg63

分解产物

Y2Th Y2Th3 NdY2

计算时间

2022-02-23 07:17:37.800627

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: agm003473129).

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 agm003473129
data_agm003473129
_cell_length_a     5.62432
_cell_length_b     6.31296
_cell_length_c     16.69436
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.45266
_cell_volume       530.69129
_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 0.80681 0.61363 0.75000 1.00000
  Nd2 Nd 0.19319 0.38637 0.25000 1.00000
  Y1 Y 0.90827 0.81653 0.92829 1.00000
  Y2 Y 0.90827 0.81653 0.57171 1.00000
  Y3 Y 0.38842 0.77685 0.44281 1.00000
  Y4 Y 0.38842 0.77685 0.05719 1.00000
  Y5 Y 0.50083 0.00166 0.25000 1.00000
  Y6 Y 0.49917 0.99834 0.75000 1.00000
  Y7 Y 0.61158 0.22315 0.55719 1.00000
  Y8 Y 0.61158 0.22315 0.94281 1.00000
  Y9 Y 0.09173 0.18347 0.07171 1.00000
  Y10 Y 0.09173 0.18347 0.42829 1.00000
  Th1 Th 0.78055 0.56110 0.35479 1.00000
  Th2 Th 0.78055 0.56110 0.14521 1.00000
  Th3 Th 0.21945 0.43890 0.64521 1.00000
  Th4 Th 0.21945 0.43890 0.85479 1.00000
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