Ca(Ag2Au3)2

Alexandria ALEX

Alex-ID: agm003662003 · 空间群: I-42m (#121)

Alexandria Database API

基础信息

化学式

Ca(Ag2Au3)2

Alex-ID

agm003662003

元素数

位点数

空间群

I-42m (#121)

晶系

tetragonal

体积

243.62

Å³

晶胞参数 a

7.1412

晶胞参数 b

7.1412

晶胞参数 c

7.1412

α 角

84.46

β 角

123.25

γ 角

123.25

组成

元素组成（原子分数）

组成信息

化学式

Ca(Ag2Au3)2

1.00 · 9.1%

4.00 · 36.4%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.2491

eV/atom

形成能

0.0060

eV/atom

校正后总能量

-33.0050

原始总能量

-33.0050

电子结构

间接带隙

0.0000

直接带隙

0.0247

费米能级态密度

4.5470

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C6_181_spg121

分解产物

AgAu Ca14Au51 Ag2Au

计算时间

2022-04-08 10:32:12.254808

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: agm003662003).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003662003
data_agm003662003
_cell_length_a     7.14121
_cell_length_b     7.14121
_cell_length_c     7.14121
_cell_angle_alpha  84.45686
_cell_angle_beta   123.25030
_cell_angle_gamma  123.25030
_cell_volume       243.61580
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.00000 0.24138 0.55252 1.00000
  Ag2 Ag 0.68886 0.44748 0.44748 1.00000
  Ag3 Ag 0.00000 0.55252 0.24138 1.00000
  Ag4 Ag 0.31114 0.75862 0.75862 1.00000
  Au1 Au 0.00000 0.90048 0.41885 1.00000
  Au2 Au 0.00000 0.41885 0.90048 1.00000
  Au3 Au 0.51836 0.09952 0.09952 1.00000
  Au4 Au 0.50000 0.00000 0.50000 1.00000
  Au5 Au 0.48164 0.58115 0.58115 1.00000
  Au6 Au 0.50000 0.50000 0.00000 1.00000

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