导航

HEAS Data Platform · 材料科学计算数据库

Pr3Y8Tm

Alexandria ALEX

Alex-ID: agm006010782 · 空间群: I-42m (#121)

基础信息

化学式
Pr3Y8Tm
Alex-ID
agm006010782
元素数
3
位点数
12
空间群
I-42m (#121)
晶系
tetragonal
体积
444.34
ų
晶胞参数 a
8.4589
Å
晶胞参数 b
8.4589
Å
晶胞参数 c
8.4589
Å
α 角
94.93
°
β 角
117.20
°
γ 角
117.20
°

组成

元素组成(原子分数)
组成信息
化学式
Pr3Y8Tm
Pr
3.00 · 25.0%
Y
8.00 · 66.7%
Tm
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.6267
eV/atom
形成能
0.6181
eV/atom
校正后总能量
-63.1108
eV
原始总能量
-63.1108
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0110
eV
费米能级态密度
19.7094
总磁矩
-0.0019
μB

其他信息

原型 ID

AB3C8_185_spg121

分解产物

Y5Tm PrY2 YTm2

计算时间

2023-09-13 01:09:44

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: agm006010782).

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 agm006010782
data_agm006010782
_cell_length_a     8.45890
_cell_length_b     8.45890
_cell_length_c     8.45889
_cell_angle_alpha  94.92825
_cell_angle_beta   117.19666
_cell_angle_gamma  117.19664
_cell_volume       444.33870
_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 0.50000 0.75000 0.25000 1.00000
  Pr2 Pr 0.50000 0.25000 0.75000 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.48387 0.22765 0.22765 1.00000
  Y2 Y 0.51613 0.74378 0.74378 1.00000
  Y3 Y 0.00000 0.77235 0.25622 1.00000
  Y4 Y 0.00000 0.25622 0.77235 1.00000
  Y5 Y 0.25137 0.36986 0.36986 1.00000
  Y6 Y 0.74863 0.11849 0.11849 1.00000
  Y7 Y 0.00000 0.63014 0.88151 1.00000
  Y8 Y 1.00000 0.88151 0.63014 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
获取直接链接