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CeIn2Au3

Alexandria ALEX

Alex-ID: agm017397118 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
CeIn2Au3
Alex-ID
agm017397118
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
275.84
ų
晶胞参数 a
8.0703
Å
晶胞参数 b
8.0703
Å
晶胞参数 c
7.0736
Å
α 角
90.00
°
β 角
90.00
°
γ 角
143.22
°

组成

元素组成（原子分数）
组成信息
化学式
CeIn2Au3
Ce
2.00 · 16.7%
In
4.00 · 33.3%
Au
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1013
eV/atom
形成能
-0.3851
eV/atom
校正后总能量
-47.2317
eV
原始总能量
-47.2317
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0184
eV
费米能级态密度
16.0944
总磁矩
1.7045
μB

其他信息

原型 ID

AB2C3_936_spg15

分解产物

InAu CeInAu2

计算时间

2025-04-14 02:24:42

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: agm017397118).

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 agm017397118
data_agm017397118
_cell_length_a     8.07028
_cell_length_b     8.07028
_cell_length_c     7.07361
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.22000
_cell_volume       275.84102
_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 0.84979 0.15021 0.00000 1.00000
  Ce2 Ce 0.15021 0.84979 0.00000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.50000 1.00000
  In3 In 0.83221 0.16779 0.50000 1.00000
  In4 In 0.16779 0.83221 0.50000 1.00000
  Au1 Au 0.32133 0.67867 0.75397 1.00000
  Au2 Au 0.00000 0.00000 0.27923 1.00000
  Au3 Au 0.67867 0.32133 0.24603 1.00000
  Au4 Au 0.32133 0.67867 0.24603 1.00000
  Au5 Au 0.67867 0.32133 0.75397 1.00000
  Au6 Au 0.00000 0.00000 0.72077 1.00000
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