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Mg(Ga2Cu3)2

Alexandria ALEX

Alex-ID: agm003661849 · 空间群: I-42m (#121)

Alexandria Database API

基础信息

化学式
Mg(Ga2Cu3)2
Alex-ID
agm003661849
元素数
3
位点数
11
空间群
I-42m (#121)
晶系
tetragonal
体积
175.00
ų
晶胞参数 a
6.3647
Å
晶胞参数 b
6.3647
Å
晶胞参数 c
6.3647
Å
α 角
85.78
°
β 角
122.47
°
γ 角
122.47
°

组成

元素组成（原子分数）
组成信息
化学式
Mg(Ga2Cu3)2
Mg
1.00 · 9.1%
Ga
4.00 · 36.4%
Cu
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.1585
eV/atom
形成能
0.0375
eV/atom
校正后总能量
-38.2587
eV
原始总能量
-38.2587
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
4.7731
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C6_181_spg121

分解产物

Ga4Cu9 Ga2Cu Mg2Ga5Cu6

计算时间

2022-04-08 12:07:53.351982

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: agm003661849).

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 agm003661849
data_agm003661849
_cell_length_a     6.36473
_cell_length_b     6.36473
_cell_length_c     6.36473
_cell_angle_alpha  85.77711
_cell_angle_beta   122.46731
_cell_angle_gamma  122.46731
_cell_volume       174.99901
_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 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.09843 0.52430 1.00000
  Ga2 Ga 0.57413 0.47570 0.47570 1.00000
  Ga3 Ga 0.00000 0.52430 0.09843 1.00000
  Ga4 Ga 0.42587 0.90157 0.90157 1.00000
  Cu1 Cu 0.00000 0.74841 0.41839 1.00000
  Cu2 Cu 0.00000 0.41839 0.74841 1.00000
  Cu3 Cu 0.66998 0.25159 0.25159 1.00000
  Cu4 Cu 0.50000 0.00000 0.50000 1.00000
  Cu5 Cu 0.33002 0.58161 0.58161 1.00000
  Cu6 Cu 0.50000 0.50000 0.00000 1.00000
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