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Cr3Cu3GeO8

Alexandria ALEX

Alex-ID: agm059706641 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Cr3Cu3GeO8
Alex-ID
agm059706641
元素数
4
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
181.37
ų
晶胞参数 a
6.0150
Å
晶胞参数 b
6.0150
Å
晶胞参数 c
6.7481
Å
α 角
63.19
°
β 角
63.19
°
γ 角
60.59
°

组成

元素组成（原子分数）
组成信息
化学式
Cr3Cu3GeO8
Cr
3.00 · 20.0%
Cu
3.00 · 20.0%
Ge
1.00 · 6.7%
O
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0435
eV/atom
形成能
-1.7795
eV/atom
校正后总能量
-112.3247
eV
原始总能量
-100.6674
eV

电子结构

间接带隙
1.2871
eV
直接带隙
1.2871
eV
费米能级态密度
-0.0003
总磁矩
8.9572
μB

其他信息

原型 ID

AB3C3D8_34_spg12

分解产物

CrCuO2 GeO2

计算时间

2024-09-13 12:50:59.679049

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: agm059706641).

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 agm059706641
data_agm059706641
_cell_length_a     6.01498
_cell_length_b     6.01498
_cell_length_c     6.74814
_cell_angle_alpha  63.19290
_cell_angle_beta   63.19290
_cell_angle_gamma  60.59286
_cell_volume       181.37064
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.00000 1.00000
  Cr3 Cr 0.50000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Cu3 Cu 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
  O1 O 0.89375 0.89375 0.82273 1.00000
  O2 O 0.10625 0.10625 0.17727 1.00000
  O3 O 0.39825 0.39825 0.83892 1.00000
  O4 O 0.60175 0.60175 0.16108 1.00000
  O5 O 0.39419 0.88583 0.82191 1.00000
  O6 O 0.60581 0.11417 0.17809 1.00000
  O7 O 0.88583 0.39419 0.82191 1.00000
  O8 O 0.11417 0.60581 0.17809 1.00000
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