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Mg3Cd3Ga8

Alexandria ALEX

Alex-ID: agm005697294 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Mg3Cd3Ga8
Alex-ID
agm005697294
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
286.97
ų
晶胞参数 a
4.8985
Å
晶胞参数 b
8.1473
Å
晶胞参数 c
8.1473
Å
α 角
97.46
°
β 角
72.51
°
γ 角
72.51
°

组成

元素组成（原子分数）
组成信息
化学式
Mg3Cd3Ga8
Mg
3.00 · 21.4%
Cd
3.00 · 21.4%
Ga
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0872
eV/atom
形成能
-0.0086
eV/atom
校正后总能量
-31.9093
eV
原始总能量
-31.9093
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0550
eV
费米能级态密度
4.2237
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_0_spg71

分解产物

Mg2Ga5 Ga Cd

计算时间

2023-06-29 10:34:55.109228

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: agm005697294).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005697294
data_agm005697294
_cell_length_a     4.89849
_cell_length_b     8.14730
_cell_length_c     8.14730
_cell_angle_alpha  97.46384
_cell_angle_beta   72.50511
_cell_angle_gamma  72.50512
_cell_volume       286.96637
_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
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 1.00000 0.77796 0.22204 1.00000
  Mg3 Mg 0.00000 0.22204 0.77796 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.83457 0.16543 0.16543 1.00000
  Cd3 Cd 0.16543 0.83457 0.83457 1.00000
  Ga1 Ga 0.73766 0.90697 0.61771 1.00000
  Ga2 Ga 0.26234 0.09303 0.38229 1.00000
  Ga3 Ga 0.26234 0.38229 0.09303 1.00000
  Ga4 Ga 0.73766 0.61771 0.90697 1.00000
  Ga5 Ga 0.63144 0.21047 0.52664 1.00000
  Ga6 Ga 0.36856 0.78953 0.47336 1.00000
  Ga7 Ga 0.36856 0.47336 0.78953 1.00000
  Ga8 Ga 0.63144 0.52664 0.21047 1.00000
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