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Ce3Au4

Alexandria ALEX

Alex-ID: agm007948656 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Ce3Au4
Alex-ID
agm007948656
元素数
2
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
350.51
ų
晶胞参数 a
5.8614
Å
晶胞参数 b
5.8614
Å
晶胞参数 c
15.0868
Å
α 角
90.00
°
β 角
90.00
°
γ 角
137.45
°

组成

元素组成（原子分数）
组成信息
化学式
Ce3Au4
Ce
6.00 · 42.9%
Au
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0536
eV/atom
形成能
-0.6235
eV/atom
校正后总能量
-70.5518
eV
原始总能量
-70.5518
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0036
eV
费米能级态密度
38.1140
总磁矩
6.5646
μB

其他信息

原型 ID

A3B4_71_spg8

分解产物

CeAu Ce7Au10

计算时间

2024-05-27 05:41:06.948151

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: agm007948656).

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 agm007948656
data_agm007948656
_cell_length_a     5.86144
_cell_length_b     5.86144
_cell_length_c     15.08684
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.45036
_cell_volume       350.51030
_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 0.83453 0.16547 0.59661 1.00000
  Ce2 Ce 0.16547 0.83453 0.40339 1.00000
  Ce3 Ce 0.83453 0.16547 0.90339 1.00000
  Ce4 Ce 0.16547 0.83453 0.09661 1.00000
  Ce5 Ce 0.56759 0.43241 0.75000 1.00000
  Ce6 Ce 0.43241 0.56759 0.25000 1.00000
  Au1 Au 0.29583 0.70417 0.75000 1.00000
  Au2 Au 0.70417 0.29583 0.25000 1.00000
  Au3 Au 0.12026 0.87974 0.60398 1.00000
  Au4 Au 0.50000 0.50000 0.50000 1.00000
  Au5 Au 0.12026 0.87974 0.89602 1.00000
  Au6 Au 0.87974 0.12026 0.39602 1.00000
  Au7 Au 0.50000 0.50000 0.00000 1.00000
  Au8 Au 0.87974 0.12026 0.10398 1.00000
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