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Pr6Nd2DyY

Alexandria ALEX

Alex-ID: agm004978024 · 空间群: C2/c (#15)

基础信息

化学式
Pr6Nd2DyY
Alex-ID
agm004978024
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
709.77
ų
晶胞参数 a
9.9028
Å
晶胞参数 b
9.0717
Å
晶胞参数 c
9.0717
Å
α 角
118.33
°
β 角
94.27
°
γ 角
94.27
°

组成

元素组成(原子分数)
组成信息
化学式
Pr6Nd2DyY
Pr
12.00 · 60.0%
Nd
4.00 · 20.0%
Dy
2.00 · 10.0%
Y
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.1173
eV/atom
形成能
0.1141
eV/atom
校正后总能量
-96.3491
eV
原始总能量
-96.3491
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0184
eV
费米能级态密度
29.7745
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_695_spg15

分解产物

PrNd3Dy4 Pr3Nd3Y2 Pr Pr3NdDy4

计算时间

2022-08-06 04:22:14.290858

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: agm004978024).

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 agm004978024
data_agm004978024
_cell_length_a     9.90282
_cell_length_b     9.07171
_cell_length_c     9.07171
_cell_angle_alpha  118.32865
_cell_angle_beta   94.26643
_cell_angle_gamma  94.26643
_cell_volume       709.76531
_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 0.05362 0.12148 0.75561 1.00000
  Pr2 Pr 0.44638 0.24439 0.87852 1.00000
  Pr3 Pr 0.94638 0.87852 0.24439 1.00000
  Pr4 Pr 0.55362 0.75561 0.12148 1.00000
  Pr5 Pr 0.30984 0.98555 0.42878 1.00000
  Pr6 Pr 0.19016 0.57122 0.01445 1.00000
  Pr7 Pr 0.69016 0.01445 0.57122 1.00000
  Pr8 Pr 0.80984 0.42878 0.98555 1.00000
  Pr9 Pr 0.11833 0.70801 0.50000 1.00000
  Pr10 Pr 0.38167 0.50000 0.29199 1.00000
  Pr11 Pr 0.88167 0.29199 0.50000 1.00000
  Pr12 Pr 0.61833 0.50000 0.70801 1.00000
  Nd1 Nd 0.45691 0.80503 0.70271 1.00000
  Nd2 Nd 0.04309 0.29729 0.19497 1.00000
  Nd3 Nd 0.54309 0.19497 0.29729 1.00000
  Nd4 Nd 0.95691 0.70271 0.80503 1.00000
  Dy1 Dy 0.25000 0.40900 0.59100 1.00000
  Dy2 Dy 0.75000 0.59100 0.40900 1.00000
  Y1 Y 0.25000 0.97842 0.02158 1.00000
  Y2 Y 0.75000 0.02158 0.97842 1.00000
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