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CaCuAu

Alexandria ALEX

Alex-ID: agm005698675 · 空间群: C2/m (#12)

基础信息

化学式
CaCuAu
Alex-ID
agm005698675
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
124.87
ų
晶胞参数 a
4.4292
Å
晶胞参数 b
5.7494
Å
晶胞参数 c
5.7834
Å
α 角
76.32
°
β 角
67.48
°
γ 角
67.34
°

组成

元素组成(原子分数)
组成信息
化学式
CaCuAu
Ca
2.00 · 33.3%
Cu
2.00 · 33.3%
Au
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0825
eV/atom
形成能
-0.4578
eV/atom
校正后总能量
-21.6255
eV
原始总能量
-21.6255
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0998
eV
费米能级态密度
1.4845
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_33_spg12

分解产物

Cu CaAu

计算时间

2023-06-17 01:39:08.698604

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: agm005698675).

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 agm005698675
data_agm005698675
_cell_length_a     4.42924
_cell_length_b     5.74938
_cell_length_c     5.78339
_cell_angle_alpha  76.31867
_cell_angle_beta   67.48486
_cell_angle_gamma  67.34430
_cell_volume       124.86616
_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
  Ca1 Ca 0.95335 0.79937 0.29393 1.00000
  Ca2 Ca 0.04665 0.20063 0.70607 1.00000
  Cu1 Cu 0.64770 0.40391 0.30069 1.00000
  Cu2 Cu 0.35230 0.59609 0.69931 1.00000
  Au1 Au 0.32383 0.22883 0.12351 1.00000
  Au2 Au 0.67617 0.77117 0.87649 1.00000
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