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PrY4(ErTm)2

Alexandria ALEX

Alex-ID: agm034800394 · 空间群: C2/m (#12)

基础信息

化学式
PrY4(ErTm)2
Alex-ID
agm034800394
元素数
4
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
286.33
ų
晶胞参数 a
9.4889
Å
晶胞参数 b
9.4889
Å
晶胞参数 c
9.5217
Å
α 角
64.72
°
β 角
115.28
°
γ 角
158.23
°

组成

元素组成(原子分数)
组成信息
化学式
PrY4(ErTm)2
Pr
1.00 · 11.1%
Y
4.00 · 44.4%
Er
2.00 · 22.2%
Tm
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0078
eV/atom
形成能
-0.0009
eV/atom
校正后总能量
-48.7134
eV
原始总能量
-48.7134
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
12.4553
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C2D4_502_spg12

分解产物

PrY2 Er2Tm Y5Er ErTm2

计算时间

2025-01-17 04:13:48

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: agm034800394).

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 agm034800394
data_agm034800394
_cell_length_a     9.48892
_cell_length_b     9.48892
_cell_length_c     9.52175
_cell_angle_alpha  64.72418
_cell_angle_beta   115.27582
_cell_angle_gamma  158.23052
_cell_volume       286.33370
_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
  Y1 Y 0.81368 0.18632 0.66568 1.00000
  Y2 Y 0.18632 0.81368 0.33432 1.00000
  Y3 Y 0.51891 0.48109 0.33731 1.00000
  Y4 Y 0.48109 0.51891 0.66269 1.00000
  Er1 Er 0.33164 0.66836 0.00132 1.00000
  Er2 Er 0.66836 0.33164 0.99868 1.00000
  Tm1 Tm 0.85132 0.14868 0.33243 1.00000
  Tm2 Tm 0.14868 0.85132 0.66757 1.00000
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