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Pr3Y7Er2

Alexandria ALEX

Alex-ID: agm005602813 · 空间群: Cmmm (#65)

基础信息

化学式
Pr3Y7Er2
Alex-ID
agm005602813
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
424.11
ų
晶胞参数 a
3.6488
Å
晶胞参数 b
5.6407
Å
晶胞参数 c
20.6871
Å
α 角
90.00
°
β 角
95.07
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pr3Y7Er2
Pr
3.00 · 25.0%
Y
7.00 · 58.3%
Er
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2374
eV/atom
形成能
0.2290
eV/atom
校正后总能量
-65.9707
eV
原始总能量
-65.9707
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0056
eV
费米能级态密度
19.8461
总磁矩
1.0917
μB

其他信息

原型 ID

A2B3C7_198_spg65

分解产物

YEr5 Y5Er PrY2

计算时间

2023-06-13 21:07:07.862761

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: agm005602813).

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 agm005602813
data_agm005602813
_cell_length_a     3.64876
_cell_length_b     5.64071
_cell_length_c     20.68713
_cell_angle_alpha  90.00000
_cell_angle_beta   95.06687
_cell_angle_gamma  90.00000
_cell_volume       424.11052
_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 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.83004 0.00000 0.66125 1.00000
  Pr3 Pr 0.16996 1.00000 0.33875 1.00000
  Y1 Y 0.28472 0.50000 0.56957 1.00000
  Y2 Y 0.71528 0.50000 0.43043 1.00000
  Y3 Y 0.41371 1.00000 0.82821 1.00000
  Y4 Y 0.00000 0.00000 0.00000 1.00000
  Y5 Y 0.58629 0.00000 0.17179 1.00000
  Y6 Y 0.06819 0.50000 0.13557 1.00000
  Y7 Y 0.93181 0.50000 0.86443 1.00000
  Er1 Er 0.36241 0.50000 0.72633 1.00000
  Er2 Er 0.63759 0.50000 0.27367 1.00000
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