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PrEr3Zn4

Alexandria ALEX

Alex-ID: agm063391374 · 空间群: I4/mmm (#139)

基础信息

化学式
PrEr3Zn4
Alex-ID
agm063391374
元素数
3
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
183.92
ų
晶胞参数 a
8.0483
Å
晶胞参数 b
8.0483
Å
晶胞参数 c
8.0483
Å
α 角
143.43
°
β 角
143.43
°
γ 角
52.67
°

组成

元素组成(原子分数)
组成信息
化学式
PrEr3Zn4
Pr
1.00 · 12.5%
Er
3.00 · 37.5%
Zn
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0079
eV/atom
形成能
-0.3230
eV/atom
校正后总能量
-26.1696
eV
原始总能量
-26.1696
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0061
eV
费米能级态密度
9.7041
总磁矩
0.0013
μB

其他信息

原型 ID

AB3C4_344_spg139

分解产物

Pr5ErZn6 ErZn

计算时间

2025-01-01 12:28:50

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: agm063391374).

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 agm063391374
data_agm063391374
_cell_length_a     8.04828
_cell_length_b     8.04828
_cell_length_c     8.04828
_cell_angle_alpha  143.43467
_cell_angle_beta   143.43467
_cell_angle_gamma  52.67350
_cell_volume       183.91581
_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 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.25438 0.25438 0.00000 1.00000
  Er3 Er 0.74562 0.74562 0.00000 1.00000
  Zn1 Zn 0.36871 0.86871 0.50000 1.00000
  Zn2 Zn 0.63129 0.13129 0.50000 1.00000
  Zn3 Zn 0.13129 0.63129 0.50000 1.00000
  Zn4 Zn 0.86871 0.36871 0.50000 1.00000
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