Pr16Dy6Tm7

Alexandria ALEX

Alex-ID: agm005723070 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式

Pr16Dy6Tm7

Alex-ID

agm005723070

元素数

位点数

空间群

Fm-3m (#225)

晶系

cubic

体积

1,032.47

Å³

晶胞参数 a

11.3448

晶胞参数 b

11.3448

晶胞参数 c

11.3448

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

Pr16Dy6Tm7

16.00 · 55.2%

6.00 · 20.7%

7.00 · 24.1%

能量与稳定性

凸包上方能量

0.2032

eV/atom

形成能

0.2002

eV/atom

校正后总能量

-129.6598

原始总能量

-129.6598

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

38.7104

总磁矩

0.0000

μB

其他信息

原型 ID

A6B7C16_1_spg225

分解产物

PrDy5 DyTm5 Pr

计算时间

2023-07-01 04:43:23.625838

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: agm005723070).

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 agm005723070
data_agm005723070
_cell_length_a     11.34482
_cell_length_b     11.34482
_cell_length_c     11.34482
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       1032.47097
_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 0.87481 0.87481 0.37556 1.00000
  Pr2 Pr 0.87481 0.87481 0.87481 1.00000
  Pr3 Pr 0.87481 0.37556 0.87481 1.00000
  Pr4 Pr 0.37556 0.87481 0.87481 1.00000
  Pr5 Pr 0.12519 0.12519 0.12519 1.00000
  Pr6 Pr 0.12519 0.12519 0.62444 1.00000
  Pr7 Pr 0.12519 0.62444 0.12519 1.00000
  Pr8 Pr 0.62444 0.12519 0.12519 1.00000
  Pr9 Pr 0.64820 0.64820 0.05541 1.00000
  Pr10 Pr 0.64820 0.64820 0.64820 1.00000
  Pr11 Pr 0.64820 0.05541 0.64820 1.00000
  Pr12 Pr 0.05541 0.64820 0.64820 1.00000
  Pr13 Pr 0.35180 0.35180 0.35180 1.00000
  Pr14 Pr 0.35180 0.35180 0.94459 1.00000
  Pr15 Pr 0.35180 0.94459 0.35180 1.00000
  Pr16 Pr 0.94459 0.35180 0.35180 1.00000
  Dy1 Dy 0.26343 0.73657 0.26343 1.00000
  Dy2 Dy 0.73657 0.26343 0.73657 1.00000
  Dy3 Dy 0.73657 0.26343 0.26343 1.00000
  Dy4 Dy 0.26343 0.73657 0.73657 1.00000
  Dy5 Dy 0.73657 0.73657 0.26343 1.00000
  Dy6 Dy 0.26343 0.26343 0.73657 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Tm4 Tm 0.00000 0.50000 0.50000 1.00000
  Tm5 Tm 0.50000 0.00000 0.00000 1.00000
  Tm6 Tm 0.00000 0.00000 0.50000 1.00000
  Tm7 Tm 0.50000 0.50000 0.00000 1.00000

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