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Mg3Ga3Cu2

Alexandria ALEX

Alex-ID: agm005575751 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
Mg3Ga3Cu2
Alex-ID
agm005575751
元素数
3
位点数
32
空间群
Pnma (#62)
晶系
orthorhombic
体积
558.00
ų
晶胞参数 a
5.2393
Å
晶胞参数 b
6.6004
Å
晶胞参数 c
16.1358
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Mg3Ga3Cu2
Mg
12.00 · 37.5%
Ga
12.00 · 37.5%
Cu
8.00 · 25.0%

能量与稳定性

凸包上方能量
0.0421
eV/atom
形成能
-0.1344
eV/atom
校正后总能量
-93.0661
eV
原始总能量
-93.0661
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.6714
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_199_spg62

分解产物

Mg2GaCu3 MgGa2Cu MgGa

计算时间

2023-06-06 01:35:46.678320

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: agm005575751).

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 agm005575751
data_agm005575751
_cell_length_a     5.23929
_cell_length_b     6.60042
_cell_length_c     16.13584
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       558.00187
_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 0.11404 0.48882 0.38395 1.00000
  Mg2 Mg 0.61404 0.01118 0.61605 1.00000
  Mg3 Mg 0.88596 0.51118 0.88395 1.00000
  Mg4 Mg 0.38596 0.98882 0.11605 1.00000
  Mg5 Mg 0.88596 0.51118 0.61605 1.00000
  Mg6 Mg 0.38596 0.98882 0.38395 1.00000
  Mg7 Mg 0.11404 0.48882 0.11605 1.00000
  Mg8 Mg 0.61404 0.01118 0.88395 1.00000
  Mg9 Mg 0.64525 0.32754 0.25000 1.00000
  Mg10 Mg 0.14525 0.17246 0.75000 1.00000
  Mg11 Mg 0.35475 0.67246 0.75000 1.00000
  Mg12 Mg 0.85475 0.82754 0.25000 1.00000
  Ga1 Ga 0.14505 0.18505 0.25000 1.00000
  Ga2 Ga 0.64505 0.31495 0.75000 1.00000
  Ga3 Ga 0.85495 0.81495 0.75000 1.00000
  Ga4 Ga 0.35495 0.68505 0.25000 1.00000
  Ga5 Ga 0.60866 0.31980 0.47583 1.00000
  Ga6 Ga 0.10866 0.18020 0.52417 1.00000
  Ga7 Ga 0.39134 0.68020 0.97583 1.00000
  Ga8 Ga 0.89134 0.81980 0.02417 1.00000
  Ga9 Ga 0.39134 0.68020 0.52417 1.00000
  Ga10 Ga 0.89134 0.81980 0.47583 1.00000
  Ga11 Ga 0.60866 0.31980 0.02417 1.00000
  Ga12 Ga 0.10866 0.18020 0.97583 1.00000
  Cu1 Cu 0.89236 0.12564 0.38013 1.00000
  Cu2 Cu 0.39236 0.37436 0.61987 1.00000
  Cu3 Cu 0.10764 0.87436 0.88013 1.00000
  Cu4 Cu 0.60764 0.62564 0.11987 1.00000
  Cu5 Cu 0.10764 0.87436 0.61987 1.00000
  Cu6 Cu 0.60764 0.62564 0.38013 1.00000
  Cu7 Cu 0.89236 0.12564 0.11987 1.00000
  Cu8 Cu 0.39236 0.37436 0.88013 1.00000
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