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Ce2Bi2Au3

Alexandria ALEX

Alex-ID: agm011237272 · 空间群: C2/m (#12)

基础信息

化学式
Ce2Bi2Au3
Alex-ID
agm011237272
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
190.76
ų
晶胞参数 a
8.9190
Å
晶胞参数 b
8.9190
Å
晶胞参数 c
4.8937
Å
α 角
76.92
°
β 角
76.92
°
γ 角
30.27
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2Bi2Au3
Ce
2.00 · 28.6%
Bi
2.00 · 28.6%
Au
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.1186
eV/atom
形成能
-0.5179
eV/atom
校正后总能量
-33.0870
eV
原始总能量
-33.0870
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0050
eV
费米能级态密度
13.3354
总磁矩
1.8267
μB

其他信息

原型 ID

A2B2C3_489_spg2

分解产物

Ce3Bi4Au3 CeAu3

计算时间

2024-03-03 09:39:11.674052

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: agm011237272).

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 agm011237272
data_agm011237272
_cell_length_a     8.91895
_cell_length_b     8.91895
_cell_length_c     4.89371
_cell_angle_alpha  76.92018
_cell_angle_beta   76.92018
_cell_angle_gamma  30.27058
_cell_volume       190.76257
_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 0.36682 0.36682 0.17121 1.00000
  Ce2 Ce 0.63318 0.63318 0.82879 1.00000
  Bi1 Bi 0.11660 0.11660 0.35275 1.00000
  Bi2 Bi 0.88340 0.88340 0.64725 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.25218 0.25218 0.76151 1.00000
  Au3 Au 0.74782 0.74782 0.23849 1.00000
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