Pr16Nd7Ho6

Alexandria ALEX

Alex-ID: agm005720331 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式

Pr16Nd7Ho6

Alex-ID

agm005720331

元素数

位点数

空间群

Fm-3m (#225)

晶系

cubic

体积

1,065.80

Å³

晶胞参数 a

11.4656

晶胞参数 b

11.4656

晶胞参数 c

11.4656

α 角

60.00

β 角

60.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Pr16Nd7Ho6

16.00 · 55.2%

7.00 · 24.1%

6.00 · 20.7%

能量与稳定性

凸包上方能量

0.2244

eV/atom

形成能

0.2229

eV/atom

校正后总能量

-130.9566

原始总能量

-130.9566

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

37.1997

总磁矩

0.0012

μB

其他信息

原型 ID

A6B7C16_1_spg225

分解产物

PrNd2 PrNd3Ho4 Pr

计算时间

2023-07-01 04:52:35.297392

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: agm005720331).

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 agm005720331
data_agm005720331
_cell_length_a     11.46560
_cell_length_b     11.46560
_cell_length_c     11.46560
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       1065.79911
_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 0.87460 0.87460 0.37621 1.00000
  Pr2 Pr 0.87460 0.87460 0.87460 1.00000
  Pr3 Pr 0.87460 0.37621 0.87460 1.00000
  Pr4 Pr 0.37621 0.87460 0.87460 1.00000
  Pr5 Pr 0.12540 0.12540 0.12540 1.00000
  Pr6 Pr 0.12540 0.12540 0.62379 1.00000
  Pr7 Pr 0.12540 0.62379 0.12540 1.00000
  Pr8 Pr 0.62379 0.12540 0.12540 1.00000
  Pr9 Pr 0.65034 0.65034 0.04899 1.00000
  Pr10 Pr 0.65034 0.65034 0.65034 1.00000
  Pr11 Pr 0.65034 0.04899 0.65034 1.00000
  Pr12 Pr 0.04899 0.65034 0.65034 1.00000
  Pr13 Pr 0.34966 0.34966 0.34966 1.00000
  Pr14 Pr 0.34966 0.34966 0.95101 1.00000
  Pr15 Pr 0.34966 0.95101 0.34966 1.00000
  Pr16 Pr 0.95101 0.34966 0.34966 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.00000 0.50000 0.50000 1.00000
  Nd5 Nd 0.50000 0.00000 0.00000 1.00000
  Nd6 Nd 0.00000 0.00000 0.50000 1.00000
  Nd7 Nd 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.26319 0.73681 0.26319 1.00000
  Ho2 Ho 0.73681 0.26319 0.73681 1.00000
  Ho3 Ho 0.73681 0.26319 0.26319 1.00000
  Ho4 Ho 0.26319 0.73681 0.73681 1.00000
  Ho5 Ho 0.73681 0.73681 0.26319 1.00000
  Ho6 Ho 0.26319 0.26319 0.73681 1.00000

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