PrAl3Au10

Alexandria ALEX

Alex-ID: agm005836615 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式

PrAl3Au10

Alex-ID

agm005836615

元素数

位点数

空间群

Fm-3m (#225)

晶系

cubic

体积

557.28

Å³

晶胞参数 a

9.2374

晶胞参数 b

9.2366

晶胞参数 c

9.2366

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

PrAl3Au10

2.00 · 7.1%

6.00 · 21.4%

20.00 · 71.4%

能量与稳定性

凸包上方能量

0.1197

eV/atom

形成能

-0.2996

eV/atom

校正后总能量

-105.9780

原始总能量

-105.9780

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.8500

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C10_5_spg225

分解产物

Al3Au8 Pr2(AlAu3)3 Pr14Au51

计算时间

2023-07-19 09:26:47.747876

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: agm005836615).

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 agm005836615
data_agm005836615
_cell_length_a     9.23738
_cell_length_b     9.23661
_cell_length_c     9.23661
_cell_angle_alpha  59.99999
_cell_angle_beta   60.00274
_cell_angle_gamma  60.00273
_cell_volume       557.28458
_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 0.24999 0.25000 0.25000 1.00000
  Pr2 Pr 0.75001 0.75000 0.75000 1.00000
  Al1 Al 0.73682 0.73681 0.26318 1.00000
  Al2 Al 0.73682 0.26318 0.73681 1.00000
  Al3 Al 0.26318 0.73682 0.73682 1.00000
  Al4 Al 0.26318 0.26319 0.73682 1.00000
  Al5 Al 0.73682 0.26318 0.26318 1.00000
  Al6 Al 0.26318 0.73682 0.26319 1.00000
  Au1 Au 0.00000 0.00000 0.34400 1.00000
  Au2 Au 1.00000 0.34400 1.00000 1.00000
  Au3 Au 0.34401 1.00000 1.00000 1.00000
  Au4 Au 0.65599 0.34400 0.00000 1.00000
  Au5 Au 0.38489 0.38488 0.38488 1.00000
  Au6 Au 0.15464 0.61512 0.61512 1.00000
  Au7 Au 0.38489 0.84535 0.38488 1.00000
  Au8 Au 0.65599 0.00000 0.34400 1.00000
  Au9 Au 0.38489 0.38488 0.84535 1.00000
  Au10 Au 0.84536 0.38488 0.38488 1.00000
  Au11 Au 0.61511 0.61512 0.15465 1.00000
  Au12 Au 0.00000 0.00000 0.65600 1.00000
  Au13 Au 0.34401 0.65600 1.00000 1.00000
  Au14 Au 0.00000 0.65600 0.34400 1.00000
  Au15 Au 1.00000 0.34400 0.65600 1.00000
  Au16 Au 0.65599 0.00000 0.00000 1.00000
  Au17 Au 0.61511 0.61512 0.61512 1.00000
  Au18 Au 0.00000 0.65600 0.00000 1.00000
  Au19 Au 0.61511 0.15465 0.61512 1.00000
  Au20 Au 0.34401 1.00000 0.65600 1.00000

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