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CeAl7Au3

Alexandria ALEX

Alex-ID: agm003227635 · 空间群: R-3c (#167)

Alexandria Database API

基础信息

化学式
CeAl7Au3
Alex-ID
agm003227635
元素数
3
位点数
22
空间群
R-3c (#167)
晶系
trigonal
体积
407.87
ų
晶胞参数 a
8.4908
Å
晶胞参数 b
8.4908
Å
晶胞参数 c
8.4908
Å
α 角
57.49
°
β 角
57.49
°
γ 角
57.49
°

组成

元素组成（原子分数）
组成信息
化学式
CeAl7Au3
Ce
2.00 · 9.1%
Al
14.00 · 63.6%
Au
6.00 · 27.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.4916
eV/atom
校正后总能量
-94.7852
eV
原始总能量
-94.7851
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0046
eV
费米能级态密度
12.3631
总磁矩
1.4089
μB

其他信息

原型 ID

AB3C7_46_spg167

分解产物

CeAl7Au3

计算时间

2021-12-09 21:09:00.658071

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: agm003227635).

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 agm003227635
data_agm003227635
_cell_length_a     8.49083
_cell_length_b     8.49083
_cell_length_c     8.49083
_cell_angle_alpha  57.49093
_cell_angle_beta   57.49093
_cell_angle_gamma  57.49093
_cell_volume       407.86892
_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
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.43097 0.64739 0.83072 1.00000
  Al2 Al 0.83072 0.43097 0.64739 1.00000
  Al3 Al 0.64739 0.83072 0.43097 1.00000
  Al4 Al 0.06903 0.66928 0.85261 1.00000
  Al5 Al 0.85261 0.06903 0.66928 1.00000
  Al6 Al 0.66928 0.85261 0.06903 1.00000
  Al7 Al 0.56903 0.35261 0.16928 1.00000
  Al8 Al 0.16928 0.56903 0.35261 1.00000
  Al9 Al 0.25000 0.25000 0.25000 1.00000
  Al10 Al 0.75000 0.75000 0.75000 1.00000
  Al11 Al 0.33072 0.14739 0.93097 1.00000
  Al12 Al 0.14739 0.93097 0.33072 1.00000
  Al13 Al 0.93097 0.33072 0.14739 1.00000
  Al14 Al 0.35261 0.16928 0.56903 1.00000
  Au1 Au 0.75000 0.07029 0.42971 1.00000
  Au2 Au 0.42971 0.75000 0.07029 1.00000
  Au3 Au 0.07029 0.42971 0.75000 1.00000
  Au4 Au 0.25000 0.92971 0.57029 1.00000
  Au5 Au 0.57029 0.25000 0.92971 1.00000
  Au6 Au 0.92971 0.57029 0.25000 1.00000
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