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Ce2Ag3Au2

Alexandria ALEX

Alex-ID: agm009097067 · 空间群: C2/m (#12)

基础信息

化学式
Ce2Ag3Au2
Alex-ID
agm009097067
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
159.11
ų
晶胞参数 a
5.5392
Å
晶胞参数 b
5.5392
Å
晶胞参数 c
7.2536
Å
α 角
74.47
°
β 角
74.47
°
γ 角
48.41
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2Ag3Au2
Ce
2.00 · 28.6%
Ag
3.00 · 42.9%
Au
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0118
eV/atom
形成能
-0.3761
eV/atom
校正后总能量
-29.6090
eV
原始总能量
-29.6090
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
15.2937
总磁矩
1.9667
μB

其他信息

原型 ID

A2B2C3_252_spg12

分解产物

CeAgAu Ag

计算时间

2024-05-10 22:23:06.326161

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: agm009097067).

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 agm009097067
data_agm009097067
_cell_length_a     5.53921
_cell_length_b     5.53921
_cell_length_c     7.25360
_cell_angle_alpha  74.46819
_cell_angle_beta   74.46819
_cell_angle_gamma  48.40530
_cell_volume       159.11019
_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 0.87253 0.87253 0.26867 1.00000
  Ce2 Ce 0.12747 0.12747 0.73133 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ag2 Ag 0.61726 0.61726 0.07328 1.00000
  Ag3 Ag 0.38274 0.38274 0.92672 1.00000
  Au1 Au 0.82883 0.82883 0.70474 1.00000
  Au2 Au 0.17117 0.17117 0.29526 1.00000
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