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Pr2DyY5Th

Alexandria ALEX

Alex-ID: agm005154162 · 空间群: I4/mcm (#140)

基础信息

化学式
Pr2DyY5Th
Alex-ID
agm005154162
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
597.79
ų
晶胞参数 a
8.7560
Å
晶胞参数 b
8.7560
Å
晶胞参数 c
9.9564
Å
α 角
116.09
°
β 角
116.09
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2DyY5Th
Pr
4.00 · 22.2%
Dy
2.00 · 11.1%
Y
10.00 · 55.6%
Th
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.2952
eV/atom
形成能
0.2852
eV/atom
校正后总能量
-102.6851
eV
原始总能量
-102.6851
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
22.1863
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

Pr2DyY6 DyTh PrY2 Y2Th

计算时间

2023-01-19 17:09:25.854500

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: agm005154162).

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 agm005154162
data_agm005154162
_cell_length_a     8.75603
_cell_length_b     8.75603
_cell_length_c     9.95638
_cell_angle_alpha  116.08598
_cell_angle_beta   116.08598
_cell_angle_gamma  90.00000
_cell_volume       597.79216
_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 0.11677 0.38323 0.00000 1.00000
  Pr2 Pr 0.61677 0.11677 1.00000 1.00000
  Pr3 Pr 0.38323 0.88323 0.00000 1.00000
  Pr4 Pr 0.88323 0.61677 0.00000 1.00000
  Dy1 Dy 0.25000 0.75000 0.50000 1.00000
  Dy2 Dy 0.75000 0.25000 0.50000 1.00000
  Y1 Y 0.92698 0.42698 0.28025 1.00000
  Y2 Y 0.64673 0.14673 0.71975 1.00000
  Y3 Y 0.07302 0.57302 0.71975 1.00000
  Y4 Y 0.14673 0.07302 0.71975 1.00000
  Y5 Y 0.57302 0.64673 0.71975 1.00000
  Y6 Y 0.85327 0.92698 0.28025 1.00000
  Y7 Y 0.42698 0.35327 0.28025 1.00000
  Y8 Y 0.35327 0.85327 0.28025 1.00000
  Y9 Y 0.50000 0.50000 0.00000 1.00000
  Y10 Y 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.25000 0.25000 0.50000 1.00000
  Th2 Th 0.75000 0.75000 0.50000 1.00000
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