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CePm2PrDy5

Alexandria ALEX

Alex-ID: agm005177629 · 空间群: I4/mcm (#140)

基础信息

化学式
CePm2PrDy5
Alex-ID
agm005177629
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
588.95
ų
晶胞参数 a
8.7074
Å
晶胞参数 b
8.7074
Å
晶胞参数 c
9.9120
Å
α 角
116.06
°
β 角
116.06
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CePm2PrDy5
Ce
2.00 · 11.1%
Pm
4.00 · 22.2%
Pr
2.00 · 11.1%
Dy
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.2710
eV/atom
形成能
0.2663
eV/atom
校正后总能量
-81.6825
eV
原始总能量
-81.6825
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
29.5853
总磁矩
2.1072
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

Pm3Dy5 Pm3PrDy4 Ce PrDy5

计算时间

2023-01-21 09:31:32.027827

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: agm005177629).

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 agm005177629
data_agm005177629
_cell_length_a     8.70744
_cell_length_b     8.70744
_cell_length_c     9.91201
_cell_angle_alpha  116.05520
_cell_angle_beta   116.05520
_cell_angle_gamma  90.00000
_cell_volume       588.94807
_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
  Ce1 Ce 0.25000 0.75000 0.50000 1.00000
  Ce2 Ce 0.75000 0.25000 0.50000 1.00000
  Pm1 Pm 0.11967 0.38033 0.00000 1.00000
  Pm2 Pm 0.61967 0.11967 1.00000 1.00000
  Pm3 Pm 0.38033 0.88033 0.00000 1.00000
  Pm4 Pm 0.88033 0.61967 0.00000 1.00000
  Pr1 Pr 0.25000 0.25000 0.50000 1.00000
  Pr2 Pr 0.75000 0.75000 0.50000 1.00000
  Dy1 Dy 0.93572 0.43572 0.27611 1.00000
  Dy2 Dy 0.65961 0.15961 0.72389 1.00000
  Dy3 Dy 0.06428 0.56428 0.72389 1.00000
  Dy4 Dy 0.15961 0.06428 0.72389 1.00000
  Dy5 Dy 0.56428 0.65961 0.72389 1.00000
  Dy6 Dy 0.84039 0.93572 0.27611 1.00000
  Dy7 Dy 0.43572 0.34039 0.27611 1.00000
  Dy8 Dy 0.34039 0.84039 0.27611 1.00000
  Dy9 Dy 0.50000 0.50000 0.00000 1.00000
  Dy10 Dy 0.00000 0.00000 0.00000 1.00000
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