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Pr4Y10Tm

Alexandria ALEX

Alex-ID: agm005997643 · 空间群: I4/mmm (#139)

基础信息

化学式
Pr4Y10Tm
Alex-ID
agm005997643
元素数
3
位点数
15
空间群
I4/mmm (#139)
晶系
tetragonal
体积
517.73
ų
晶胞参数 a
7.9358
Å
晶胞参数 b
8.9991
Å
晶胞参数 c
8.9991
Å
α 角
78.79
°
β 角
63.84
°
γ 角
63.84
°

组成

元素组成(原子分数)
组成信息
化学式
Pr4Y10Tm
Pr
4.00 · 26.7%
Y
10.00 · 66.7%
Tm
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.2774
eV/atom
形成能
0.2686
eV/atom
校正后总能量
-84.2086
eV
原始总能量
-84.2086
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
23.3189
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C10_59_spg139

分解产物

Y5Tm PrY2 YTm2

计算时间

2023-08-08 19:51:03.722192

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: agm005997643).

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 agm005997643
data_agm005997643
_cell_length_a     7.93581
_cell_length_b     8.99909
_cell_length_c     8.99909
_cell_angle_alpha  78.78956
_cell_angle_beta   63.83721
_cell_angle_gamma  63.83721
_cell_volume       517.72690
_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 0.22828 0.99954 0.54390 1.00000
  Pr2 Pr 0.77218 0.45610 0.99954 1.00000
  Pr3 Pr 0.22782 0.54390 0.00046 1.00000
  Pr4 Pr 0.77172 0.00046 0.45610 1.00000
  Y1 Y 0.25000 0.50000 0.50000 1.00000
  Y2 Y 0.70943 0.20918 0.79076 1.00000
  Y3 Y 0.08139 0.20924 0.20918 1.00000
  Y4 Y 0.49982 0.79076 0.79082 1.00000
  Y5 Y 0.70936 0.79082 0.20924 1.00000
  Y6 Y 0.29057 0.79082 0.20924 1.00000
  Y7 Y 0.75000 0.50000 0.50000 1.00000
  Y8 Y 0.29064 0.20918 0.79076 1.00000
  Y9 Y 0.50018 0.20924 0.20918 1.00000
  Y10 Y 0.91861 0.79076 0.79082 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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