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Pr4ErSc2

Alexandria ALEX

Alex-ID: agm003448705 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Pr4ErSc2
Alex-ID
agm003448705
元素数
3
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
451.69
ų
晶胞参数 a
5.5918
Å
晶胞参数 b
6.9174
Å
晶胞参数 c
12.0077
Å
α 角
90.00
°
β 角
103.47
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pr4ErSc2
Pr
8.00 · 57.1%
Er
2.00 · 14.3%
Sc
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.1635
eV/atom
形成能
0.1630
eV/atom
校正后总能量
-70.4416
eV
原始总能量
-70.4416
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0132
eV
费米能级态密度
24.0208
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_921_spg11

分解产物

Pr2Er7 Pr Sc

计算时间

2022-02-19 13:53:19.496424

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: agm003448705).

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 agm003448705
data_agm003448705
_cell_length_a     5.59180
_cell_length_b     6.91736
_cell_length_c     12.00773
_cell_angle_alpha  90.00000
_cell_angle_beta   103.46896
_cell_angle_gamma  90.00000
_cell_volume       451.69057
_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 0.64381 0.49569 0.28676 1.00000
  Pr2 Pr 0.93550 0.75000 0.87015 1.00000
  Pr3 Pr 0.06450 0.25000 0.12985 1.00000
  Pr4 Pr 0.64381 0.00431 0.28676 1.00000
  Pr5 Pr 0.78132 0.25000 0.56194 1.00000
  Pr6 Pr 0.35619 0.99569 0.71324 1.00000
  Pr7 Pr 0.35619 0.50431 0.71324 1.00000
  Pr8 Pr 0.21868 0.75000 0.43806 1.00000
  Er1 Er 0.08034 0.75000 0.15793 1.00000
  Er2 Er 0.91966 0.25000 0.84207 1.00000
  Sc1 Sc 0.50472 0.75000 0.00736 1.00000
  Sc2 Sc 0.49528 0.25000 0.99264 1.00000
  Sc3 Sc 0.20688 0.25000 0.41263 1.00000
  Sc4 Sc 0.79312 0.75000 0.58737 1.00000
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