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CoGe2BiO6

Alexandria ALEX

Alex-ID: agm004974232 · 空间群: C2/c (#15)

基础信息

化学式
CoGe2BiO6
Alex-ID
agm004974232
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
286.92
ų
晶胞参数 a
5.6118
Å
晶胞参数 b
7.3431
Å
晶胞参数 c
7.3431
Å
α 角
85.64
°
β 角
76.89
°
γ 角
76.89
°

组成

元素组成(原子分数)
组成信息
化学式
CoGe2BiO6
Co
2.00 · 10.0%
Ge
4.00 · 20.0%
Bi
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1606
eV/atom
形成能
-1.6835
eV/atom
校正后总能量
-133.6483
eV
原始总能量
-121.4728
eV

电子结构

间接带隙
0.5205
eV
直接带隙
0.5361
eV
费米能级态密度
-0.0406
总磁矩
3.9994
μB

其他信息

原型 ID

ABC2D6_395_spg15

分解产物

Co2GeO4 Ge3(BiO3)4 Co GeO2

计算时间

2022-07-29 14:36:37.852379

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: agm004974232).

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 agm004974232
data_agm004974232
_cell_length_a     5.61178
_cell_length_b     7.34309
_cell_length_c     7.34309
_cell_angle_alpha  85.63908
_cell_angle_beta   76.88814
_cell_angle_gamma  76.88814
_cell_volume       286.92382
_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
  Co1 Co 0.25000 0.24168 0.75832 1.00000
  Co2 Co 0.75000 0.75832 0.24168 1.00000
  Ge1 Ge 0.29325 0.78111 0.62242 1.00000
  Ge2 Ge 0.20675 0.37758 0.21889 1.00000
  Ge3 Ge 0.70675 0.21889 0.37758 1.00000
  Ge4 Ge 0.79325 0.62242 0.78111 1.00000
  Bi1 Bi 0.25000 0.87238 0.12762 1.00000
  Bi2 Bi 0.75000 0.12762 0.87238 1.00000
  O1 O 0.18067 0.94825 0.80350 1.00000
  O2 O 0.31933 0.19650 0.05175 1.00000
  O3 O 0.81933 0.05175 0.19650 1.00000
  O4 O 0.68067 0.80350 0.94825 1.00000
  O5 O 0.40192 0.87024 0.39723 1.00000
  O6 O 0.09808 0.60277 0.12976 1.00000
  O7 O 0.59808 0.12976 0.60277 1.00000
  O8 O 0.90192 0.39723 0.87024 1.00000
  O9 O 0.03398 0.68581 0.59886 1.00000
  O10 O 0.46602 0.40114 0.31419 1.00000
  O11 O 0.96602 0.31419 0.40114 1.00000
  O12 O 0.53398 0.59886 0.68581 1.00000
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