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Co2C2O7

Alexandria ALEX

Alex-ID: agm005237145 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
Co2C2O7
Alex-ID
agm005237145
元素数
3
位点数
22
空间群
C2/c (#15)
晶系
monoclinic
体积
325.36
ų
晶胞参数 a
4.8891
Å
晶胞参数 b
4.8891
Å
晶胞参数 c
15.7579
Å
α 角
89.64
°
β 角
89.64
°
γ 角
120.24
°

组成

元素组成（原子分数）
组成信息
化学式
Co2C2O7
Co
4.00 · 18.2%
C
4.00 · 18.2%
O
14.00 · 63.6%

能量与稳定性

凸包上方能量
0.0964
eV/atom
形成能
-1.4740
eV/atom
校正后总能量
-167.2338
eV
原始总能量
-149.9057
eV

电子结构

间接带隙
0.7516
eV
直接带隙
0.8080
eV
费米能级态密度
-0.2119
总磁矩
15.9965
μB

其他信息

原型 ID

A2B2C7_1078_spg15

分解产物

Co3O4 CoO8 CO2

计算时间

2023-05-08 23:56:51.128225

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: agm005237145).

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 agm005237145
data_agm005237145
_cell_length_a     4.88906
_cell_length_b     4.88906
_cell_length_c     15.75785
_cell_angle_alpha  89.63867
_cell_angle_beta   89.63867
_cell_angle_gamma  120.24438
_cell_volume       325.36304
_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 0.61635 0.48463 0.36135 1.00000
  Co2 Co 0.51537 0.38365 0.13865 1.00000
  Co3 Co 0.38365 0.51537 0.63865 1.00000
  Co4 Co 0.48463 0.61635 0.86135 1.00000
  C1 C 0.30052 0.81576 0.39984 1.00000
  C2 C 0.18424 0.69948 0.10016 1.00000
  C3 C 0.81576 0.30052 0.89984 1.00000
  C4 C 0.69948 0.18424 0.60016 1.00000
  O1 O 0.80397 0.03402 0.88956 1.00000
  O2 O 0.31377 0.56179 0.41617 1.00000
  O3 O 0.96598 0.19603 0.61044 1.00000
  O4 O 0.91619 0.43691 0.10567 1.00000
  O5 O 0.43691 0.91619 0.60567 1.00000
  O6 O 0.43821 0.68623 0.08383 1.00000
  O7 O 0.53840 0.46160 0.25000 1.00000
  O8 O 0.46160 0.53840 0.75000 1.00000
  O9 O 0.56309 0.08381 0.39433 1.00000
  O10 O 0.56179 0.31377 0.91617 1.00000
  O11 O 0.03402 0.80397 0.38956 1.00000
  O12 O 0.08381 0.56309 0.89433 1.00000
  O13 O 0.19603 0.96598 0.11044 1.00000
  O14 O 0.68623 0.43821 0.58383 1.00000
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