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Pr2Dy6Y3Th

Alexandria ALEX

Alex-ID: agm004633697 · 空间群: C2/m (#12)

基础信息

化学式
Pr2Dy6Y3Th
Alex-ID
agm004633697
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
390.61
ų
晶胞参数 a
6.2161
Å
晶胞参数 b
6.2161
Å
晶胞参数 c
11.8492
Å
α 角
95.01
°
β 角
95.01
°
γ 角
119.95
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2Dy6Y3Th
Pr
2.00 · 16.7%
Dy
6.00 · 50.0%
Y
3.00 · 25.0%
Th
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0413
eV/atom
形成能
0.0343
eV/atom
校正后总能量
-63.5899
eV
原始总能量
-63.5899
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
16.6580
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C3D6_178_spg12

分解产物

Dy2Th PrDy5 Dy5Y PrY2

计算时间

2022-06-30 18:12:55.738724

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: agm004633697).

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 agm004633697
data_agm004633697
_cell_length_a     6.21613
_cell_length_b     6.21613
_cell_length_c     11.84918
_cell_angle_alpha  95.01353
_cell_angle_beta   95.01353
_cell_angle_gamma  119.95143
_cell_volume       390.61044
_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 0.33337 0.66663 0.00000 1.00000
  Pr2 Pr 0.66663 0.33337 0.00000 1.00000
  Dy1 Dy 0.91576 0.58658 0.74919 1.00000
  Dy2 Dy 0.75516 0.75516 0.25073 1.00000
  Dy3 Dy 0.08424 0.41342 0.25081 1.00000
  Dy4 Dy 0.58658 0.91576 0.74919 1.00000
  Dy5 Dy 0.24484 0.24484 0.74927 1.00000
  Dy6 Dy 0.41342 0.08424 0.25081 1.00000
  Y1 Y 0.16693 0.83307 0.50000 1.00000
  Y2 Y 0.83307 0.16693 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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