Pr3(Al3Au2)2

Alexandria ALEX

Alex-ID: agm008299152 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Pr3(Al3Au2)2

Alex-ID

agm008299152

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

1,105.40

Å³

晶胞参数 a

4.4457

晶胞参数 b

13.9084

晶胞参数 c

17.8772

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pr3(Al3Au2)2

12.00 · 23.1%

24.00 · 46.2%

16.00 · 30.8%

能量与稳定性

凸包上方能量

0.0108

eV/atom

形成能

-0.6947

eV/atom

校正后总能量

-235.8607

原始总能量

-235.8607

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

27.5661

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C6_15_spg62

分解产物

Pr2Al5Au3 PrAlAu

计算时间

2024-08-05 09:18:12.397115

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: agm008299152).

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 agm008299152
data_agm008299152
_cell_length_a     4.44573
_cell_length_b     13.90838
_cell_length_c     17.87717
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1105.39670
_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 0.75000 0.42309 0.35105 1.00000
  Pr2 Pr 0.75000 0.92309 0.14895 1.00000
  Pr3 Pr 0.25000 0.57691 0.64895 1.00000
  Pr4 Pr 0.25000 0.07691 0.85105 1.00000
  Pr5 Pr 0.75000 0.19712 0.53046 1.00000
  Pr6 Pr 0.75000 0.69712 0.96954 1.00000
  Pr7 Pr 0.25000 0.80288 0.46954 1.00000
  Pr8 Pr 0.25000 0.30288 0.03046 1.00000
  Pr9 Pr 0.75000 0.13462 0.30662 1.00000
  Pr10 Pr 0.75000 0.63462 0.19338 1.00000
  Pr11 Pr 0.25000 0.86538 0.69338 1.00000
  Pr12 Pr 0.25000 0.36538 0.80662 1.00000
  Al1 Al 0.75000 0.47459 0.06693 1.00000
  Al2 Al 0.75000 0.97459 0.43307 1.00000
  Al3 Al 0.25000 0.52541 0.93307 1.00000
  Al4 Al 0.25000 0.02541 0.56693 1.00000
  Al5 Al 0.75000 0.44420 0.54490 1.00000
  Al6 Al 0.75000 0.94420 0.95510 1.00000
  Al7 Al 0.25000 0.55580 0.45510 1.00000
  Al8 Al 0.25000 0.05580 0.04490 1.00000
  Al9 Al 0.75000 0.24590 0.89060 1.00000
  Al10 Al 0.75000 0.74590 0.60940 1.00000
  Al11 Al 0.25000 0.75410 0.10940 1.00000
  Al12 Al 0.25000 0.25410 0.39060 1.00000
  Al13 Al 0.75000 0.22548 0.73517 1.00000
  Al14 Al 0.75000 0.72548 0.76483 1.00000
  Al15 Al 0.25000 0.77452 0.26483 1.00000
  Al16 Al 0.25000 0.27452 0.23517 1.00000
  Al17 Al 0.75000 0.16972 0.13170 1.00000
  Al18 Al 0.75000 0.66972 0.36830 1.00000
  Al19 Al 0.25000 0.83028 0.86830 1.00000
  Al20 Al 0.25000 0.33028 0.63170 1.00000
  Al21 Al 0.75000 0.03832 0.69441 1.00000
  Al22 Al 0.75000 0.53832 0.80559 1.00000
  Al23 Al 0.25000 0.96168 0.30559 1.00000
  Al24 Al 0.25000 0.46168 0.19441 1.00000
  Au1 Au 0.75000 0.42722 0.92766 1.00000
  Au2 Au 0.75000 0.92722 0.57234 1.00000
  Au3 Au 0.25000 0.57278 0.07234 1.00000
  Au4 Au 0.25000 0.07278 0.42766 1.00000
  Au5 Au 0.75000 0.41091 0.68707 1.00000
  Au6 Au 0.75000 0.91091 0.81293 1.00000
  Au7 Au 0.25000 0.58909 0.31293 1.00000
  Au8 Au 0.25000 0.08909 0.18707 1.00000
  Au9 Au 0.75000 0.35046 0.17649 1.00000
  Au10 Au 0.75000 0.85046 0.32351 1.00000
  Au11 Au 0.25000 0.64954 0.82351 1.00000
  Au12 Au 0.25000 0.14954 0.67649 1.00000
  Au13 Au 0.75000 0.12331 0.99232 1.00000
  Au14 Au 0.75000 0.62331 0.50768 1.00000
  Au15 Au 0.25000 0.87669 0.00768 1.00000
  Au16 Au 0.25000 0.37669 0.49232 1.00000

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