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Pr5Y5Tm2

Alexandria ALEX

Alex-ID: agm005644531 · 空间群: C2/m (#12)

基础信息

化学式
Pr5Y5Tm2
Alex-ID
agm005644531
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
401.45
ų
晶胞参数 a
5.7402
Å
晶胞参数 b
9.0888
Å
晶胞参数 c
9.0782
Å
α 角
101.72
°
β 角
71.57
°
γ 角
71.59
°

组成

元素组成(原子分数)
组成信息
化学式
Pr5Y5Tm2
Pr
5.00 · 41.7%
Y
5.00 · 41.7%
Tm
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0708
eV/atom
形成能
0.0642
eV/atom
校正后总能量
-64.4076
eV
原始总能量
-64.4076
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0075
eV
费米能级态密度
18.5423
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_15_spg12

分解产物

PrY2 YTm2 Pr

计算时间

2023-06-19 14:46:17.292534

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: agm005644531).

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 agm005644531
data_agm005644531
_cell_length_a     5.74021
_cell_length_b     9.08878
_cell_length_c     9.07825
_cell_angle_alpha  101.72489
_cell_angle_beta   71.56965
_cell_angle_gamma  71.59176
_cell_volume       401.45346
_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 0.66407 0.21383 0.45803 1.00000
  Pr2 Pr 0.99183 0.25744 0.75889 1.00000
  Pr3 Pr 0.00817 0.74256 0.24111 1.00000
  Pr4 Pr 0.33593 0.78617 0.54197 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.00000 0.50000 0.50000 1.00000
  Y2 Y 0.66862 0.70596 0.95680 1.00000
  Y3 Y 0.32965 0.04563 0.29507 1.00000
  Y4 Y 0.67035 0.95437 0.70493 1.00000
  Y5 Y 0.33138 0.29404 0.04320 1.00000
  Tm1 Tm 0.33494 0.54113 0.78898 1.00000
  Tm2 Tm 0.66506 0.45887 0.21102 1.00000
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