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Pr12Dy2Er5

Alexandria ALEX

Alex-ID: agm005673655 · 空间群: C2/m (#12)

基础信息

化学式
Pr12Dy2Er5
Alex-ID
agm005673655
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
661.70
ų
晶胞参数 a
9.2920
Å
晶胞参数 b
9.2920
Å
晶胞参数 c
8.1559
Å
α 角
93.45
°
β 角
93.45
°
γ 角
70.43
°

组成

元素组成(原子分数)
组成信息
化学式
Pr12Dy2Er5
Pr
12.00 · 63.2%
Dy
2.00 · 10.5%
Er
5.00 · 26.3%

能量与稳定性

凸包上方能量
0.1334
eV/atom
形成能
0.1314
eV/atom
校正后总能量
-86.9332
eV
原始总能量
-86.9332
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
26.1229
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_35_spg12

分解产物

PrDyEr4 PrDy5 Pr

计算时间

2023-06-28 22:01:51.034211

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: agm005673655).

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 agm005673655
data_agm005673655
_cell_length_a     9.29202
_cell_length_b     9.29202
_cell_length_c     8.15593
_cell_angle_alpha  93.45302
_cell_angle_beta   93.45302
_cell_angle_gamma  70.42652
_cell_volume       661.69766
_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 0.13019 0.13019 0.10638 1.00000
  Pr2 Pr 0.40591 0.96086 0.79234 1.00000
  Pr3 Pr 0.96086 0.40591 0.79234 1.00000
  Pr4 Pr 0.37865 0.83537 0.38525 1.00000
  Pr5 Pr 0.83537 0.37865 0.38525 1.00000
  Pr6 Pr 0.55625 0.55625 0.71441 1.00000
  Pr7 Pr 0.44375 0.44375 0.28559 1.00000
  Pr8 Pr 0.62135 0.16463 0.61475 1.00000
  Pr9 Pr 0.16463 0.62135 0.61475 1.00000
  Pr10 Pr 0.59409 0.03914 0.20766 1.00000
  Pr11 Pr 0.03914 0.59409 0.20766 1.00000
  Pr12 Pr 0.86981 0.86981 0.89362 1.00000
  Dy1 Dy 0.72828 0.27172 0.00000 1.00000
  Dy2 Dy 0.27172 0.72828 0.00000 1.00000
  Er1 Er 0.75912 0.75912 0.51070 1.00000
  Er2 Er 0.65618 0.65618 0.09967 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.34382 0.34382 0.90033 1.00000
  Er5 Er 0.24088 0.24088 0.48930 1.00000
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