Ca(Cd5Ag)2

Alexandria ALEX

Alex-ID: agm003385950 · 空间群: Fmmm (#69)

Alexandria Database API

基础信息

化学式

Ca(Cd5Ag)2

Alex-ID

agm003385950

元素数

位点数

空间群

Fmmm (#69)

晶系

orthorhombic

体积

292.96

Å³

晶胞参数 a

5.8052

晶胞参数 b

7.6352

晶胞参数 c

7.7131

α 角

81.78

β 角

67.89

γ 角

67.66

组成

元素组成（原子分数）

组成信息

化学式

Ca(Cd5Ag)2

1.00 · 7.7%

10.00 · 76.9%

2.00 · 15.4%

能量与稳定性

凸包上方能量

0.0242

eV/atom

形成能

-0.1005

eV/atom

校正后总能量

-18.2472

原始总能量

-18.2472

电子结构

间接带隙

0.0000

直接带隙

0.0163

费米能级态密度

5.5489

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C10_0_spg69

分解产物

Cd2Ag CaCd6

计算时间

2022-02-12 11:01:02.335930

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: agm003385950).

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 agm003385950
data_agm003385950
_cell_length_a     5.80515
_cell_length_b     7.63520
_cell_length_c     7.71312
_cell_angle_alpha  81.77507
_cell_angle_beta   67.89427
_cell_angle_gamma  67.65656
_cell_volume       292.96121
_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 0.34931 0.64279 0.65860 1.00000
  Cd2 Cd 0.65069 0.35721 0.34140 1.00000
  Cd3 Cd 0.99209 0.35721 0.65860 1.00000
  Cd4 Cd 0.00791 0.64279 0.34140 1.00000
  Cd5 Cd 0.00000 0.00000 0.50000 1.00000
  Cd6 Cd 0.50000 0.00000 0.50000 1.00000
  Cd7 Cd 0.28726 0.21672 0.20876 1.00000
  Cd8 Cd 0.71274 0.78328 0.79124 1.00000
  Cd9 Cd 0.50398 0.78328 0.20876 1.00000
  Cd10 Cd 0.49602 0.21672 0.79124 1.00000
  Ag1 Ag 0.00000 0.50000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000

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