导航

HEAS Data Platform · 材料科学计算数据库

Ce5PrAu6

Alexandria ALEX

Alex-ID: agm006133733 · 空间群: Immm (#71)

基础信息

化学式
Ce5PrAu6
Alex-ID
agm006133733
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
304.37
ų
晶胞参数 a
5.2689
Å
晶胞参数 b
7.3370
Å
晶胞参数 c
9.0732
Å
α 角
66.15
°
β 角
73.20
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ce5PrAu6
Pr
1.00 · 8.3%
Au
6.00 · 50.0%
Ce
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0426
eV/atom
形成能
-0.6139
eV/atom
校正后总能量
-61.4841
eV
原始总能量
-61.4841
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
37.1605
总磁矩
5.2591
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

PrAu CeAu

计算时间

2023-08-23 09:34:40.649984

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: agm006133733).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006133733
data_agm006133733
_cell_length_a     5.26889
_cell_length_b     7.33699
_cell_length_c     9.07317
_cell_angle_alpha  66.15206
_cell_angle_beta   73.20270
_cell_angle_gamma  89.99819
_cell_volume       304.36989
_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 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.83687 0.57520 0.33618 1.00000
  Au2 Au 0.83688 0.08860 0.33620 1.00000
  Au3 Au 0.50002 0.73870 0.99996 1.00000
  Au4 Au 0.49998 0.26130 0.00004 1.00000
  Au5 Au 0.16312 0.91140 0.66380 1.00000
  Au6 Au 0.16313 0.42480 0.66382 1.00000
  Ce1 Ce 0.65991 0.16326 0.67353 1.00000
  Ce2 Ce 0.33448 0.33043 0.33919 1.00000
  Ce3 Ce 0.00000 0.50000 0.00000 1.00000
  Ce4 Ce 0.66552 0.66957 0.66081 1.00000
  Ce5 Ce 0.34009 0.83674 0.32647 1.00000
获取直接链接