CaCd7Au4

Alexandria ALEX

Alex-ID: agm003665713 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

CaCd7Au4

Alex-ID

agm003665713

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

276.17

Å³

晶胞参数 a

5.3728

晶胞参数 b

8.6960

晶胞参数 c

6.7754

α 角

80.93

β 角

66.64

γ 角

72.01

组成

元素组成（原子分数）

组成信息

化学式

CaCd7Au4

1.00 · 8.3%

7.00 · 58.3%

4.00 · 33.3%

能量与稳定性

凸包上方能量

0.1952

eV/atom

形成能

-0.0886

eV/atom

校正后总能量

-22.6393

原始总能量

-22.6393

电子结构

间接带隙

0.0000

直接带隙

0.0209

费米能级态密度

4.5858

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C7_85_spg12

分解产物

Cd3Au2 Ca(Cd2Au)2

计算时间

2022-04-08 15:33:29.016857

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: agm003665713).

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

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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 agm003665713
data_agm003665713
_cell_length_a     5.37282
_cell_length_b     8.69599
_cell_length_c     6.77541
_cell_angle_alpha  80.92610
_cell_angle_beta   66.64082
_cell_angle_gamma  72.00554
_cell_volume       276.17480
_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 0.78780 0.88005 0.54436 1.00000
  Cd2 Cd 0.21220 0.11995 0.45564 1.00000
  Cd3 Cd 0.06346 0.63041 0.24268 1.00000
  Cd4 Cd 0.93654 0.36959 0.75732 1.00000
  Cd5 Cd 0.33959 0.58376 0.73705 1.00000
  Cd6 Cd 0.50000 0.00000 0.00000 1.00000
  Cd7 Cd 0.66041 0.41624 0.26295 1.00000
  Au1 Au 0.57532 0.21660 0.63277 1.00000
  Au2 Au 0.42468 0.78340 0.36723 1.00000
  Au3 Au 0.70231 0.67320 0.92219 1.00000
  Au4 Au 0.29769 0.32680 0.07781 1.00000

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