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PrDy2Th3

Alexandria ALEX

Alex-ID: agm005679096 · 空间群: C2/m (#12)

基础信息

化学式
PrDy2Th3
Alex-ID
agm005679096
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
391.96
ų
晶胞参数 a
5.0583
Å
晶胞参数 b
8.0261
Å
晶胞参数 c
10.7866
Å
α 角
72.68
°
β 角
76.44
°
γ 角
71.63
°

组成

元素组成(原子分数)
组成信息
化学式
PrDy2Th3
Pr
2.00 · 16.7%
Dy
4.00 · 33.3%
Th
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0460
eV/atom
形成能
0.0333
eV/atom
校正后总能量
-72.1171
eV
原始总能量
-72.1171
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0063
eV
费米能级态密度
19.0346
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_860_spg12

分解产物

DyTh DyTh3 Pr

计算时间

2023-08-24 10:20:18.988052

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: agm005679096).

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 agm005679096
data_agm005679096
_cell_length_a     5.05832
_cell_length_b     8.02614
_cell_length_c     10.78659
_cell_angle_alpha  72.68043
_cell_angle_beta   76.43947
_cell_angle_gamma  71.63222
_cell_volume       391.95633
_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 0.12773 0.87541 0.86913 1.00000
  Pr2 Pr 0.87227 0.12459 0.13087 1.00000
  Dy1 Dy 0.45937 0.21415 0.86712 1.00000
  Dy2 Dy 0.54063 0.78585 0.13288 1.00000
  Dy3 Dy 0.20486 0.45824 0.13204 1.00000
  Dy4 Dy 0.79514 0.54176 0.86796 1.00000
  Th1 Th 0.71000 0.95928 0.62071 1.00000
  Th2 Th 0.04228 0.29377 0.62167 1.00000
  Th3 Th 0.37703 0.62515 0.62078 1.00000
  Th4 Th 0.62297 0.37485 0.37922 1.00000
  Th5 Th 0.95772 0.70623 0.37833 1.00000
  Th6 Th 0.29000 0.04072 0.37929 1.00000
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