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Pr7SmEr3

Alexandria ALEX

Alex-ID: agm003583530 · 空间群: P3m1 (#156)

基础信息

化学式
Pr7SmEr3
Alex-ID
agm003583530
元素数
3
位点数
11
空间群
P3m1 (#156)
晶系
trigonal
体积
397.60
ų
晶胞参数 a
8.7129
Å
晶胞参数 b
7.2590
Å
晶胞参数 c
7.2590
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pr7SmEr3
Pr
7.00 · 63.6%
Sm
1.00 · 9.1%
Er
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.1905
eV/atom
形成能
0.1884
eV/atom
校正后总能量
-49.8269
eV
原始总能量
-49.8269
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
17.2636
总磁矩
-0.0002
μB

其他信息

原型 ID

AB3C7_115_spg156

分解产物

Pr(SmEr3)2 Pr

计算时间

2022-04-03 00:59:35.703697

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: agm003583530).

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 agm003583530
data_agm003583530
_cell_length_a     8.71295
_cell_length_b     7.25896
_cell_length_c     7.25896
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       397.59796
_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 0.10542 0.16679 0.83321 1.00000
  Pr2 Pr 0.10542 0.16679 0.33357 1.00000
  Pr3 Pr 0.12588 0.66667 0.33333 1.00000
  Pr4 Pr 0.46130 0.83352 0.16648 1.00000
  Pr5 Pr 0.46130 0.33296 0.16648 1.00000
  Pr6 Pr 0.46130 0.83352 0.66704 1.00000
  Pr7 Pr 0.10542 0.66643 0.83321 1.00000
  Sm1 Sm 0.44208 0.33333 0.66667 1.00000
  Er1 Er 0.78232 0.49948 0.50052 1.00000
  Er2 Er 0.78232 0.49948 0.99896 1.00000
  Er3 Er 0.78232 0.00104 0.50052 1.00000
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