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ZnGa5Cu3

Alexandria ALEX

Alex-ID: agm003563789 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
ZnGa5Cu3
Alex-ID
agm003563789
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
318.03
ų
晶胞参数 a
6.5644
Å
晶胞参数 b
6.5644
Å
晶胞参数 c
10.0429
Å
α 角
61.44
°
β 角
61.44
°
γ 角
90.34
°

组成

元素组成（原子分数）
组成信息
化学式
ZnGa5Cu3
Zn
2.00 · 11.1%
Ga
10.00 · 55.6%
Cu
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.1527
eV/atom
形成能
0.0795
eV/atom
校正后总能量
-56.3785
eV
原始总能量
-56.3785
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0096
eV
费米能级态密度
4.9744
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_190_spg12

分解产物

Zn35Cu17 Zn8Cu5 Ga2Cu

计算时间

2022-03-24 21:02:33.738237

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: agm003563789).

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 agm003563789
data_agm003563789
_cell_length_a     6.56445
_cell_length_b     6.56445
_cell_length_c     10.04293
_cell_angle_alpha  61.43809
_cell_angle_beta   61.43809
_cell_angle_gamma  90.34382
_cell_volume       318.03295
_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
  Zn1 Zn 0.00095 0.00095 0.74840 1.00000
  Zn2 Zn 0.99905 0.99905 0.25160 1.00000
  Ga1 Ga 0.95667 0.43933 0.39013 1.00000
  Ga2 Ga 0.26100 0.73900 0.00000 1.00000
  Ga3 Ga 0.67668 0.67668 0.07567 1.00000
  Ga4 Ga 0.34199 0.34199 0.41778 1.00000
  Ga5 Ga 0.65801 0.65801 0.58222 1.00000
  Ga6 Ga 0.32332 0.32332 0.92433 1.00000
  Ga7 Ga 0.43933 0.95667 0.39013 1.00000
  Ga8 Ga 0.73900 0.26100 0.00000 1.00000
  Ga9 Ga 0.04333 0.56067 0.60987 1.00000
  Ga10 Ga 0.56067 0.04333 0.60987 1.00000
  Cu1 Cu 0.66911 0.66911 0.83099 1.00000
  Cu2 Cu 0.66945 0.66945 0.32770 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  Cu4 Cu 0.00000 0.00000 0.50000 1.00000
  Cu5 Cu 0.33089 0.33089 0.16901 1.00000
  Cu6 Cu 0.33055 0.33055 0.67230 1.00000
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