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PrYEr4

Alexandria ALEX

Alex-ID: agm024051744 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
PrYEr4
Alex-ID
agm024051744
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
379.08
ų
晶胞参数 a
9.4006
Å
晶胞参数 b
9.4006
Å
晶胞参数 c
11.5018
Å
α 角
90.00
°
β 角
90.00
°
γ 角
158.10
°

组成

元素组成（原子分数）
组成信息
化学式
PrYEr4
Pr
2.00 · 16.7%
Y
2.00 · 16.7%
Er
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0046
eV/atom
形成能
-0.0007
eV/atom
校正后总能量
-59.0055
eV
原始总能量
-59.0055
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0056
eV
费米能级态密度
12.9990
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_3032_spg63

分解产物

YEr5 Pr PrY2

计算时间

2025-01-19 13:34:31

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: agm024051744).

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 agm024051744
data_agm024051744
_cell_length_a     9.40057
_cell_length_b     9.40057
_cell_length_c     11.50178
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.10202
_cell_volume       379.07949
_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 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.22182 0.77818 0.75000 1.00000
  Y2 Y 0.77818 0.22182 0.25000 1.00000
  Er1 Er 0.55551 0.44449 0.75000 1.00000
  Er2 Er 0.44449 0.55551 0.25000 1.00000
  Er3 Er 0.33247 0.66753 0.50129 1.00000
  Er4 Er 0.66753 0.33247 0.49871 1.00000
  Er5 Er 0.66753 0.33247 0.00129 1.00000
  Er6 Er 0.33247 0.66753 0.99871 1.00000
  Er7 Er 0.88751 0.11249 0.75000 1.00000
  Er8 Er 0.11249 0.88751 0.25000 1.00000
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