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Pr4Er7Sc

Alexandria ALEX

Alex-ID: agm003668028 · 空间群: C2/m (#12)

基础信息

化学式
Pr4Er7Sc
Alex-ID
agm003668028
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
388.14
ų
晶胞参数 a
5.3251
Å
晶胞参数 b
13.2032
Å
晶胞参数 c
6.3275
Å
α 角
94.78
°
β 角
65.12
°
γ 角
78.37
°

组成

元素组成(原子分数)
组成信息
化学式
Pr4Er7Sc
Pr
4.00 · 33.3%
Er
7.00 · 58.3%
Sc
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1990
eV/atom
形成能
0.1969
eV/atom
校正后总能量
-55.0444
eV
原始总能量
-55.0444
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
16.6007
总磁矩
0.3253
μB

其他信息

原型 ID

AB4C7_103_spg12

分解产物

Pr2Er7 Pr Sc

计算时间

2022-04-28 00:18:54.685813

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: agm003668028).

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 agm003668028
data_agm003668028
_cell_length_a     5.32512
_cell_length_b     13.20321
_cell_length_c     6.32748
_cell_angle_alpha  94.77537
_cell_angle_beta   65.11532
_cell_angle_gamma  78.36595
_cell_volume       388.14240
_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 0.74434 0.21707 0.29425 1.00000
  Pr2 Pr 0.25566 0.78293 0.70575 1.00000
  Pr3 Pr 0.58207 0.73872 0.09714 1.00000
  Pr4 Pr 0.41793 0.26128 0.90286 1.00000
  Er1 Er 0.83276 0.90091 0.43357 1.00000
  Er2 Er 0.16724 0.09909 0.56643 1.00000
  Er3 Er 0.96126 0.62790 0.44957 1.00000
  Er4 Er 0.03874 0.37210 0.55043 1.00000
  Er5 Er 0.32927 0.53350 0.80796 1.00000
  Er6 Er 0.50000 0.00000 0.00000 1.00000
  Er7 Er 0.67073 0.46650 0.19204 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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