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Pr12SmEr2

Alexandria ALEX

Alex-ID: agm005803213 · 空间群: Cmme (#67)

Alexandria Database API

基础信息

化学式
Pr12SmEr2
Alex-ID
agm005803213
元素数
3
位点数
30
空间群
Cmme (#67)
晶系
orthorhombic
体积
1,073.23
ų
晶胞参数 a
6.8974
Å
晶胞参数 b
6.8974
Å
晶胞参数 c
25.2174
Å
α 角
90.00
°
β 角
90.00
°
γ 角
116.55
°

组成

元素组成（原子分数）
组成信息
化学式
Pr12SmEr2
Pr
24.00 · 80.0%
Sm
2.00 · 6.7%
Er
4.00 · 13.3%

能量与稳定性

凸包上方能量
0.1583
eV/atom
形成能
0.1572
eV/atom
校正后总能量
-137.7979
eV
原始总能量
-137.7979
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
42.3607
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C12_71_spg67

分解产物

Pr(SmEr3)2 PrSm4 Pr

计算时间

2023-07-17 23:41:32.482177

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: agm005803213).

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 agm005803213
data_agm005803213
_cell_length_a     6.89743
_cell_length_b     6.89743
_cell_length_c     25.21743
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00001
_cell_angle_gamma  116.54590
_cell_volume       1073.23017
_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 0.80126 1.00000
  Pr2 Pr 1.00000 1.00000 0.80126 1.00000
  Pr3 Pr 0.75259 0.74741 0.92642 1.00000
  Pr4 Pr 0.25187 0.75187 0.86849 1.00000
  Pr5 Pr 1.00000 1.00000 0.32387 1.00000
  Pr6 Pr 0.24813 0.74813 0.13151 1.00000
  Pr7 Pr 0.76982 0.26982 0.58592 1.00000
  Pr8 Pr 0.50000 0.50000 0.32387 1.00000
  Pr9 Pr 0.24741 0.25259 0.92642 1.00000
  Pr10 Pr 0.74741 0.75259 0.07358 1.00000
  Pr11 Pr 0.27455 0.22545 0.56021 1.00000
  Pr12 Pr 0.73018 0.23018 0.41408 1.00000
  Pr13 Pr 0.00000 0.00000 0.67613 1.00000
  Pr14 Pr 0.22545 0.27455 0.43979 1.00000
  Pr15 Pr 0.25259 0.24741 0.07358 1.00000
  Pr16 Pr 0.77455 0.72545 0.43979 1.00000
  Pr17 Pr 0.72545 0.77455 0.56021 1.00000
  Pr18 Pr 0.00000 0.00000 0.19874 1.00000
  Pr19 Pr 0.23018 0.73018 0.58592 1.00000
  Pr20 Pr 0.50000 0.50000 0.67613 1.00000
  Pr21 Pr 0.74813 0.24813 0.86849 1.00000
  Pr22 Pr 0.50000 0.50000 0.19874 1.00000
  Pr23 Pr 0.26982 0.76982 0.41408 1.00000
  Pr24 Pr 0.75187 0.25187 0.13151 1.00000
  Sm1 Sm 0.50000 1.00000 0.99877 1.00000
  Sm2 Sm 0.00000 0.50000 0.00123 1.00000
  Er1 Er 0.50000 0.00000 0.26706 1.00000
  Er2 Er 0.00000 0.50000 0.27048 1.00000
  Er3 Er 1.00000 0.50000 0.73294 1.00000
  Er4 Er 0.50000 1.00000 0.72952 1.00000
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