Pr2(AlPt3)3

Alexandria ALEX

Alex-ID: agm026720239 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Pr2(AlPt3)3

Alex-ID

agm026720239

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

490.69

Å³

晶胞参数 a

7.7605

晶胞参数 b

7.7605

晶胞参数 c

10.4337

α 角

68.20

β 角

68.20

γ 角

59.79

组成

元素组成（原子分数）

组成信息

化学式

Pr2(AlPt3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.9579

eV/atom

校正后总能量

-178.0151

原始总能量

-178.0151

电子结构

间接带隙

0.0000

直接带隙

0.0509

费米能级态密度

11.2158

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C9_16_spg15

分解产物

Pr2(AlPt3)3

计算时间

2024-08-25 03:13:06.514124

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: agm026720239).

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 agm026720239
data_agm026720239
_cell_length_a     7.76048
_cell_length_b     7.76048
_cell_length_c     10.43375
_cell_angle_alpha  68.20126
_cell_angle_beta   68.20126
_cell_angle_gamma  59.78858
_cell_volume       490.68564
_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 0.75446 0.58506 0.75045 1.00000
  Pr2 Pr 0.24554 0.41494 0.24955 1.00000
  Pr3 Pr 0.41494 0.24554 0.74955 1.00000
  Pr4 Pr 0.58506 0.75446 0.25045 1.00000
  Al1 Al 0.00000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Al3 Al 0.82251 0.35218 0.50020 1.00000
  Al4 Al 0.17749 0.64782 0.49980 1.00000
  Al5 Al 0.64782 0.17749 0.99980 1.00000
  Al6 Al 0.35218 0.82251 0.00020 1.00000
  Pt1 Pt 0.08179 0.70613 0.74889 1.00000
  Pt2 Pt 0.91821 0.29387 0.25111 1.00000
  Pt3 Pt 0.29387 0.91821 0.75111 1.00000
  Pt4 Pt 0.70613 0.08179 0.24889 1.00000
  Pt5 Pt 0.35242 0.53069 0.92501 1.00000
  Pt6 Pt 0.64758 0.46931 0.07499 1.00000
  Pt7 Pt 0.46931 0.64758 0.57499 1.00000
  Pt8 Pt 0.53069 0.35242 0.42501 1.00000
  Pt9 Pt 0.86696 0.13304 0.75000 1.00000
  Pt10 Pt 0.13304 0.86696 0.25000 1.00000
  Pt11 Pt 0.02090 0.18466 0.93243 1.00000
  Pt12 Pt 0.97910 0.81534 0.06757 1.00000
  Pt13 Pt 0.81534 0.97910 0.56757 1.00000
  Pt14 Pt 0.18466 0.02090 0.43243 1.00000
  Pt15 Pt 0.14204 0.30305 0.57062 1.00000
  Pt16 Pt 0.85796 0.69695 0.42938 1.00000
  Pt17 Pt 0.69695 0.85796 0.92938 1.00000
  Pt18 Pt 0.30305 0.14204 0.07062 1.00000

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