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PmPr5Y6

Alexandria ALEX

Alex-ID: agm014076909 · 空间群: P-31m (#162)

基础信息

化学式
PmPr5Y6
Alex-ID
agm014076909
元素数
3
位点数
12
空间群
P-31m (#162)
晶系
trigonal
体积
406.16
ų
晶胞参数 a
6.3265
Å
晶胞参数 b
6.3265
Å
晶胞参数 c
11.7176
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
PmPr5Y6
Pm
1.00 · 8.3%
Pr
5.00 · 41.7%
Y
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0035
eV/atom
形成能
-0.0044
eV/atom
校正后总能量
-67.5014
eV
原始总能量
-67.5014
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0238
eV
费米能级态密度
15.0793
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_76_spg65

分解产物

PrY2 PmPr3Y4 Pr

计算时间

2025-03-01 00:35:14

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: agm014076909).

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 agm014076909
data_agm014076909
_cell_length_a     6.32651
_cell_length_b     6.32651
_cell_length_c     11.71761
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       406.16038
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.33333 0.66667 0.50000 1.00000
  Pr2 Pr 0.66667 0.33333 0.00000 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.33333 0.66667 0.00000 1.00000
  Pr5 Pr 0.66667 0.33333 0.50000 1.00000
  Y1 Y 0.33321 0.33321 0.24955 1.00000
  Y2 Y 0.00000 0.33321 0.75045 1.00000
  Y3 Y 0.33321 0.00000 0.75045 1.00000
  Y4 Y 0.66679 0.00000 0.24955 1.00000
  Y5 Y 0.00000 0.66679 0.24955 1.00000
  Y6 Y 0.66679 0.66679 0.75045 1.00000
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