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CeGeAu2

Alexandria ALEX

Alex-ID: agm005654072 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
CeGeAu2
Alex-ID
agm005654072
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
344.94
ų
晶胞参数 a
5.3354
Å
晶胞参数 b
6.9808
Å
晶胞参数 c
9.2612
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CeGeAu2
Ce
4.00 · 25.0%
Ge
4.00 · 25.0%
Au
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0477
eV/atom
形成能
-0.5554
eV/atom
校正后总能量
-77.3104
eV
原始总能量
-77.3104
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0032
eV
费米能级态密度
24.0876
总磁矩
2.8090
μB

其他信息

原型 ID

ABC2_50_spg62

分解产物

CeAu3 Ce3Ge4Au7 CeGeAu

计算时间

2023-07-12 03:16:41.307214

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: agm005654072).

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 agm005654072
data_agm005654072
_cell_length_a     5.33539
_cell_length_b     6.98080
_cell_length_c     9.26120
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       344.93603
_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 0.33730 0.25000 0.07040 1.00000
  Ce2 Ce 0.83730 0.75000 0.42960 1.00000
  Ce3 Ce 0.66270 0.75000 0.92960 1.00000
  Ce4 Ce 0.16270 0.25000 0.57040 1.00000
  Ge1 Ge 0.67370 0.25000 0.39523 1.00000
  Ge2 Ge 0.17370 0.75000 0.10477 1.00000
  Ge3 Ge 0.32630 0.75000 0.60477 1.00000
  Ge4 Ge 0.82630 0.25000 0.89523 1.00000
  Au1 Au 0.83738 0.03188 0.17313 1.00000
  Au2 Au 0.33738 0.96812 0.32687 1.00000
  Au3 Au 0.16262 0.53188 0.82687 1.00000
  Au4 Au 0.66262 0.46812 0.67313 1.00000
  Au5 Au 0.16262 0.96812 0.82687 1.00000
  Au6 Au 0.66262 0.03188 0.67313 1.00000
  Au7 Au 0.83738 0.46812 0.17313 1.00000
  Au8 Au 0.33738 0.53188 0.32687 1.00000
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