导航

HEAS Data Platform · 材料科学计算数据库

Pm(PrY)2

Alexandria ALEX

Alex-ID: agm032508037 · 空间群: I4/mmm (#139)

基础信息

化学式
Pm(PrY)2
Alex-ID
agm032508037
元素数
3
位点数
5
空间群
I4/mmm (#139)
晶系
tetragonal
体积
171.49
ų
晶胞参数 a
13.1466
Å
晶胞参数 b
13.1466
Å
晶胞参数 c
13.1466
Å
α 角
164.05
°
β 角
164.05
°
γ 角
22.63
°

组成

元素组成(原子分数)
组成信息
化学式
Pm(PrY)2
Pm
1.00 · 20.0%
Pr
2.00 · 40.0%
Y
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.0250
eV/atom
形成能
0.0178
eV/atom
校正后总能量
-27.1557
eV
原始总能量
-27.1557
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
7.4954
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C2_417_spg65

分解产物

PmPr3Y4 Pm2Pr Pr

计算时间

2025-04-16 05:19:41

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: agm032508037).

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 agm032508037
data_agm032508037
_cell_length_a     13.14661
_cell_length_b     13.14661
_cell_length_c     13.14661
_cell_angle_alpha  164.05279
_cell_angle_beta   164.05279
_cell_angle_gamma  22.62677
_cell_volume       171.48963
_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 0.60152 0.60152 0.00000 1.00000
  Pr2 Pr 0.39848 0.39848 0.00000 1.00000
  Y1 Y 0.79840 0.79840 0.00000 1.00000
  Y2 Y 0.20160 0.20160 0.00000 1.00000
获取直接链接