Cd3Ga5Ni

Alexandria ALEX

Alex-ID: agm072369014 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Cd3Ga5Ni

Alex-ID

agm072369014

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

176.35

Å³

晶胞参数 a

4.8812

晶胞参数 b

5.5699

晶胞参数 c

7.5425

α 角

103.14

β 角

100.04

γ 角

112.62

组成

元素组成（原子分数）

组成信息

化学式

Cd3Ga5Ni

3.00 · 33.3%

5.00 · 55.6%

1.00 · 11.1%

能量与稳定性

凸包上方能量

0.1007

eV/atom

形成能

-0.0183

eV/atom

校正后总能量

-23.8661

原始总能量

-23.8661

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.3932

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C5_1094_spg42

分解产物

Ga5Ni Cd

计算时间

2024-09-24 16:46:01.516865

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: agm072369014).

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 agm072369014
data_agm072369014
_cell_length_a     4.88124
_cell_length_b     5.56991
_cell_length_c     7.54248
_cell_angle_alpha  103.13779
_cell_angle_beta   100.04131
_cell_angle_gamma  112.62074
_cell_volume       176.34569
_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
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.50000 0.00000 0.50000 1.00000
  Cd3 Cd 0.00000 0.50000 0.00000 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.13312 0.12570 0.72105 1.00000
  Ga3 Ga 0.86688 0.87430 0.27895 1.00000
  Ga4 Ga 0.40913 0.39583 0.27388 1.00000
  Ga5 Ga 0.59087 0.60417 0.72612 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000

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