Pr8YHo2

Alexandria ALEX

Alex-ID: agm003514765 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Pr8YHo2

Alex-ID

agm003514765

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

389.33

Å³

晶胞参数 a

6.7482

晶胞参数 b

10.4802

晶胞参数 c

10.4802

α 角

38.30

β 角

59.91

γ 角

59.91

组成

元素组成（原子分数）

组成信息

化学式

Pr8YHo2

8.00 · 72.7%

1.00 · 9.1%

2.00 · 18.2%

能量与稳定性

凸包上方能量

0.1692

eV/atom

形成能

0.1669

eV/atom

校正后总能量

-52.0555

原始总能量

-52.0555

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

17.9853

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C8_286_spg12

分解产物

Pr2Ho7 PrYHo Pr

计算时间

2022-03-18 15:36:35.031126

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: agm003514765).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003514765
data_agm003514765
_cell_length_a     6.74815
_cell_length_b     10.48019
_cell_length_c     10.48019
_cell_angle_alpha  38.29919
_cell_angle_beta   59.91040
_cell_angle_gamma  59.91040
_cell_volume       389.32830
_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 0.23352 0.34827 0.82563 1.00000
  Pr2 Pr 0.76648 0.17437 0.65173 1.00000
  Pr3 Pr 0.16708 0.75547 0.75547 1.00000
  Pr4 Pr 0.83292 0.24453 0.24453 1.00000
  Pr5 Pr 0.23352 0.82563 0.34827 1.00000
  Pr6 Pr 0.76648 0.65173 0.17437 1.00000
  Pr7 Pr 0.72561 0.59588 0.59588 1.00000
  Pr8 Pr 0.27439 0.40412 0.40412 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.58206 0.80420 0.80420 1.00000
  Ho2 Ho 0.41794 0.19580 0.19580 1.00000

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