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Pr7(ErSc)2

Alexandria ALEX

Alex-ID: agm005570046 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Pr7(ErSc)2
Alex-ID
agm005570046
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
367.15
ų
晶胞参数 a
6.1408
Å
晶胞参数 b
8.0120
Å
晶胞参数 c
8.0120
Å
α 角
92.91
°
β 角
75.61
°
γ 角
75.61
°

组成

元素组成（原子分数）
组成信息
化学式
Pr7(ErSc)2
Pr
7.00 · 63.6%
Er
2.00 · 18.2%
Sc
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1478
eV/atom
形成能
0.1472
eV/atom
校正后总能量
-53.6575
eV
原始总能量
-53.6575
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
14.7543
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C7_242_spg12

分解产物

Pr2Er7 Pr Sc

计算时间

2023-06-05 02:50:12.286308

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: agm005570046).

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 agm005570046
data_agm005570046
_cell_length_a     6.14078
_cell_length_b     8.01197
_cell_length_c     8.01197
_cell_angle_alpha  92.91362
_cell_angle_beta   75.60544
_cell_angle_gamma  75.60545
_cell_volume       367.15154
_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 0.19261 0.05547 0.58022 1.00000
  Pr2 Pr 0.80739 0.41978 0.94453 1.00000
  Pr3 Pr 0.80739 0.94453 0.41978 1.00000
  Pr4 Pr 0.19261 0.58022 0.05547 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Pr6 Pr 0.79493 0.42408 0.42408 1.00000
  Pr7 Pr 0.20507 0.57592 0.57592 1.00000
  Er1 Er 0.58357 0.78796 0.78796 1.00000
  Er2 Er 0.41643 0.21204 0.21204 1.00000
  Sc1 Sc 0.50000 0.77941 0.22059 1.00000
  Sc2 Sc 0.50000 0.22059 0.77941 1.00000
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