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Pr12YTm6

Alexandria ALEX

Alex-ID: agm006111099 · 空间群: R-3 (#148)

基础信息

化学式
Pr12YTm6
Alex-ID
agm006111099
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
675.81
ų
晶胞参数 a
9.2960
Å
晶胞参数 b
9.2960
Å
晶胞参数 c
9.2960
Å
α 角
106.62
°
β 角
106.62
°
γ 角
106.62
°

组成

元素组成(原子分数)
组成信息
化学式
Pr12YTm6
Pr
12.00 · 63.2%
Y
1.00 · 5.3%
Tm
6.00 · 31.6%

能量与稳定性

凸包上方能量
0.2426
eV/atom
形成能
0.2406
eV/atom
校正后总能量
-86.1280
eV
原始总能量
-86.1280
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
28.4632
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C12_35_spg148

分解产物

YTm7 YTm2 Pr

计算时间

2023-08-30 04:07:10.697752

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: agm006111099).

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 agm006111099
data_agm006111099
_cell_length_a     9.29596
_cell_length_b     9.29596
_cell_length_c     9.29596
_cell_angle_alpha  106.62055
_cell_angle_beta   106.62055
_cell_angle_gamma  106.62055
_cell_volume       675.80949
_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 0.48360 0.19345 0.58055 1.00000
  Pr2 Pr 0.19345 0.58055 0.48360 1.00000
  Pr3 Pr 0.58055 0.48360 0.19345 1.00000
  Pr4 Pr 0.51640 0.80655 0.41945 1.00000
  Pr5 Pr 0.80655 0.41945 0.51640 1.00000
  Pr6 Pr 0.41945 0.51640 0.80655 1.00000
  Pr7 Pr 0.27901 0.13278 0.82781 1.00000
  Pr8 Pr 0.17219 0.72099 0.86722 1.00000
  Pr9 Pr 0.86722 0.17219 0.72099 1.00000
  Pr10 Pr 0.72099 0.86722 0.17219 1.00000
  Pr11 Pr 0.82781 0.27901 0.13278 1.00000
  Pr12 Pr 0.13278 0.82781 0.27901 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.07562 0.18882 0.45625 1.00000
  Tm2 Tm 0.81118 0.54375 0.92438 1.00000
  Tm3 Tm 0.54375 0.92438 0.81118 1.00000
  Tm4 Tm 0.92438 0.81118 0.54375 1.00000
  Tm5 Tm 0.18882 0.45625 0.07562 1.00000
  Tm6 Tm 0.45625 0.07562 0.18882 1.00000
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