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Pr4Y2Sc3

Alexandria ALEX

Alex-ID: agm005695025 · 空间群: C2/c (#15)

基础信息

化学式
Pr4Y2Sc3
Alex-ID
agm005695025
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
559.62
ų
晶胞参数 a
5.8508
Å
晶胞参数 b
10.1510
Å
晶胞参数 c
10.1510
Å
α 角
69.60
°
β 角
83.46
°
γ 角
83.46
°

组成

元素组成(原子分数)
组成信息
化学式
Pr4Y2Sc3
Pr
8.00 · 44.4%
Y
4.00 · 22.2%
Sc
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.1161
eV/atom
形成能
0.1130
eV/atom
校正后总能量
-100.0791
eV
原始总能量
-100.0791
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0094
eV
费米能级态密度
25.6695
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_573_spg15

分解产物

Pr PrY2 Sc

计算时间

2023-06-28 06:06:48.779310

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: agm005695025).

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 agm005695025
data_agm005695025
_cell_length_a     5.85078
_cell_length_b     10.15100
_cell_length_c     10.15099
_cell_angle_alpha  69.60279
_cell_angle_beta   83.46028
_cell_angle_gamma  83.46020
_cell_volume       559.61669
_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 0.52863 0.04555 0.82545 1.00000
  Pr2 Pr 0.97137 0.17455 0.95445 1.00000
  Pr3 Pr 0.47137 0.95445 0.17455 1.00000
  Pr4 Pr 0.02863 0.82545 0.04555 1.00000
  Pr5 Pr 0.19897 0.72144 0.48569 1.00000
  Pr6 Pr 0.30103 0.51431 0.27856 1.00000
  Pr7 Pr 0.80103 0.27856 0.51431 1.00000
  Pr8 Pr 0.69897 0.48569 0.72144 1.00000
  Y1 Y 0.62997 0.83562 0.61840 1.00000
  Y2 Y 0.87003 0.38160 0.16438 1.00000
  Y3 Y 0.37003 0.16438 0.38160 1.00000
  Y4 Y 0.12997 0.61840 0.83562 1.00000
  Sc1 Sc 0.08256 0.97455 0.67939 1.00000
  Sc2 Sc 0.41744 0.32061 0.02545 1.00000
  Sc3 Sc 0.91744 0.02545 0.32061 1.00000
  Sc4 Sc 0.58256 0.67939 0.97455 1.00000
  Sc5 Sc 0.25000 0.36166 0.63834 1.00000
  Sc6 Sc 0.75000 0.63834 0.36166 1.00000
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