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Pr3NdDy8

Alexandria ALEX

Alex-ID: agm006014175 · 空间群: Immm (#71)

基础信息

化学式
Pr3NdDy8
Alex-ID
agm006014175
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
426.26
ų
晶胞参数 a
8.7408
Å
晶胞参数 b
8.7408
Å
晶胞参数 c
8.7408
Å
α 角
97.64
°
β 角
136.61
°
γ 角
98.06
°

组成

元素组成(原子分数)
组成信息
化学式
Pr3NdDy8
Pr
3.00 · 25.0%
Nd
1.00 · 8.3%
Dy
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2906
eV/atom
形成能
0.2870
eV/atom
校正后总能量
-52.5103
eV
原始总能量
-52.5103
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0095
eV
费米能级态密度
15.6839
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_277_spg71

分解产物

Pr3NdDy4 PrNd3Dy4 PrDy5

计算时间

2023-09-12 10:15:52

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: agm006014175).

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 agm006014175
data_agm006014175
_cell_length_a     8.74082
_cell_length_b     8.74082
_cell_length_c     8.74082
_cell_angle_alpha  97.64453
_cell_angle_beta   136.61017
_cell_angle_gamma  98.06385
_cell_volume       426.26171
_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
  Pr1 Pr 0.50000 0.75083 0.25083 1.00000
  Pr2 Pr 0.50000 0.24917 0.74917 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.49932 0.24871 0.25028 1.00000
  Dy2 Dy 0.50068 0.75096 0.74938 1.00000
  Dy3 Dy 0.00157 0.75129 0.25062 1.00000
  Dy4 Dy 0.99843 0.24904 0.74972 1.00000
  Dy5 Dy 0.17153 0.42129 0.25001 1.00000
  Dy6 Dy 0.82847 0.07848 0.24975 1.00000
  Dy7 Dy 0.82873 0.57871 0.75025 1.00000
  Dy8 Dy 0.17127 0.92152 0.74999 1.00000
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