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Ca2CdCuAu6

Alexandria ALEX

Alex-ID: agm004942011 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式
Ca2CdCuAu6
Alex-ID
agm004942011
元素数
4
位点数
10
空间群
Fm-3m (#225)
晶系
cubic
体积
254.73
ų
晶胞参数 a
7.1154
Å
晶胞参数 b
7.1154
Å
晶胞参数 c
7.1154
Å
α 角
60.00
°
β 角
60.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ca2CdCuAu6
Ca
2.00 · 20.0%
Cd
1.00 · 10.0%
Cu
1.00 · 10.0%
Au
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.3952
eV/atom
形成能
-0.1026
eV/atom
校正后总能量
-29.7775
eV
原始总能量
-29.7775
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.2170
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_241_spg139

分解产物

Ca4Cd3Au10 Ca2Au7 Ca(CdAu2)2 Cu

计算时间

2023-01-10 09:32:54.852350

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: agm004942011).

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 agm004942011
data_agm004942011
_cell_length_a     7.11542
_cell_length_b     7.11542
_cell_length_c     7.11544
_cell_angle_alpha  59.99988
_cell_angle_beta   59.99986
_cell_angle_gamma  89.99962
_cell_volume       254.73424
_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 0.25000 0.75000 0.50000 1.00000
  Ca2 Ca 0.75000 0.25000 0.50000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.23986 0.76014 1.00000 1.00000
  Au2 Au 0.76013 0.76013 1.00000 1.00000
  Au3 Au 0.23986 0.23986 0.52028 1.00000
  Au4 Au 0.76014 0.23986 0.00000 1.00000
  Au5 Au 0.23987 0.23987 0.00000 1.00000
  Au6 Au 0.76014 0.76014 0.47972 1.00000
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