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Ga2CuO4

Alexandria ALEX

Alex-ID: agm003214799 · 空间群: Imma (#74)

基础信息

化学式
Ga2CuO4
Alex-ID
agm003214799
元素数
3
位点数
14
空间群
Imma (#74)
晶系
orthorhombic
体积
148.84
ų
晶胞参数 a
6.0312
Å
晶胞参数 b
6.0312
Å
晶胞参数 c
6.0312
Å
α 角
123.21
°
β 角
121.75
°
γ 角
85.76
°

组成

元素组成(原子分数)
组成信息
化学式
Ga2CuO4
Ga
4.00 · 28.6%
Cu
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0616
eV/atom
形成能
-1.8205
eV/atom
校正后总能量
-85.5891
eV
原始总能量
-79.9708
eV

电子结构

间接带隙
0.0642
eV
直接带隙
0.3423
eV
费米能级态密度
0.7162
总磁矩
2.0307
μB

其他信息

原型 ID

AB2C4_656_spg15

分解产物

Ga2O3 CuO

计算时间

2021-12-05 17:38:24.908581

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: agm003214799).

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 agm003214799
data_agm003214799
_cell_length_a     6.03121
_cell_length_b     6.03121
_cell_length_c     6.03121
_cell_angle_alpha  123.20982
_cell_angle_beta   121.74816
_cell_angle_gamma  85.76237
_cell_volume       148.84097
_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
  Ga1 Ga 0.60927 0.85927 0.75000 1.00000
  Ga2 Ga 0.39073 0.14073 0.25000 1.00000
  Ga3 Ga 0.00000 0.50000 0.50000 1.00000
  Ga4 Ga 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  O1 O 0.26297 0.74892 0.98595 1.00000
  O2 O 0.78199 0.26771 0.51428 1.00000
  O3 O 0.26297 0.27702 0.51405 1.00000
  O4 O 0.25342 0.26771 0.98572 1.00000
  O5 O 0.74658 0.73229 0.01428 1.00000
  O6 O 0.73703 0.72298 0.48595 1.00000
  O7 O 0.21801 0.73229 0.48572 1.00000
  O8 O 0.73703 0.25108 0.01405 1.00000
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