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Pm2Pr2NdY4

Alexandria ALEX

Alex-ID: agm032157402 · 空间群: C2/m (#12)

基础信息

化学式
Pm2Pr2NdY4
Alex-ID
agm032157402
元素数
4
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
305.56
ų
晶胞参数 a
9.6932
Å
晶胞参数 b
9.6932
Å
晶胞参数 c
9.7320
Å
α 角
64.79
°
β 角
115.21
°
γ 角
158.23
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2Pr2NdY4
Pm
2.00 · 22.2%
Pr
2.00 · 22.2%
Nd
1.00 · 11.1%
Y
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0031
eV/atom
形成能
-0.0053
eV/atom
校正后总能量
-49.7415
eV
原始总能量
-49.7415
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
11.5462
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D4_91_spg2

分解产物

Pm3PrY4 PmPr3Y4 Pm(PrY3)2 Pr3Nd3Y2

计算时间

2024-12-24 01:29:40

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: agm032157402).

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 agm032157402
data_agm032157402
_cell_length_a     9.69319
_cell_length_b     9.69319
_cell_length_c     9.73203
_cell_angle_alpha  64.78792
_cell_angle_beta   115.21208
_cell_angle_gamma  158.23038
_cell_volume       305.56281
_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
  Pm1 Pm 0.85191 0.14809 0.83589 1.00000
  Pm2 Pm 0.14809 0.85191 0.16411 1.00000
  Pr1 Pr 0.33399 0.66601 0.49951 1.00000
  Pr2 Pr 0.66601 0.33399 0.50049 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.81498 0.18502 0.16365 1.00000
  Y2 Y 0.18502 0.81498 0.83635 1.00000
  Y3 Y 0.51914 0.48086 0.83449 1.00000
  Y4 Y 0.48086 0.51914 0.16551 1.00000
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