Ca(CdAu5)2

Alexandria ALEX

Alex-ID: agm003385967 · 空间群: Fmmm (#69)

Alexandria Database API

基础信息

化学式

Ca(CdAu5)2

Alex-ID

agm003385967

元素数

位点数

空间群

Fmmm (#69)

晶系

orthorhombic

体积

262.67

Å³

晶胞参数 a

5.7924

晶胞参数 b

7.4904

晶胞参数 c

7.1751

α 角

81.02

β 角

66.19

γ 角

67.25

组成

元素组成（原子分数）

组成信息

化学式

Ca(CdAu5)2

1.00 · 7.7%

2.00 · 15.4%

10.00 · 76.9%

能量与稳定性

凸包上方能量

0.0796

eV/atom

形成能

-0.1939

eV/atom

校正后总能量

-39.1432

原始总能量

-39.1432

电子结构

间接带隙

0.0000

直接带隙

0.0837

费米能级态密度

4.2582

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C10_0_spg69

分解产物

CaAu5 Ca14Au51 CdAu3

计算时间

2022-02-16 17:48:30.125113

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: agm003385967).

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 agm003385967
data_agm003385967
_cell_length_a     5.79240
_cell_length_b     7.49040
_cell_length_c     7.17512
_cell_angle_alpha  81.02108
_cell_angle_beta   66.19377
_cell_angle_gamma  67.25351
_cell_volume       262.67005
_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
  Cd1 Cd 0.00000 0.50000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.34357 0.66005 0.65282 1.00000
  Au2 Au 0.65643 0.33995 0.34718 1.00000
  Au3 Au 0.00362 0.33995 0.65282 1.00000
  Au4 Au 0.99638 0.66005 0.34718 1.00000
  Au5 Au 0.00000 0.00000 0.50000 1.00000
  Au6 Au 0.50000 0.00000 0.50000 1.00000
  Au7 Au 0.28423 0.21589 0.21564 1.00000
  Au8 Au 0.71577 0.78411 0.78436 1.00000
  Au9 Au 0.50012 0.78411 0.21564 1.00000
  Au10 Au 0.49988 0.21589 0.78436 1.00000

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