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CoSO5

Alexandria ALEX

Alex-ID: agm005249061 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
CoSO5
Alex-ID
agm005249061
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
168.41
ų
晶胞参数 a
5.2647
Å
晶胞参数 b
5.2647
Å
晶胞参数 c
6.6948
Å
α 角
74.81
°
β 角
74.81
°
γ 角
98.08
°

组成

元素组成（原子分数）
组成信息
化学式
CoSO5
Co
2.00 · 14.3%
S
2.00 · 14.3%
O
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.1550
eV/atom
形成能
-1.5023
eV/atom
校正后总能量
-93.1162
eV
原始总能量
-81.0184
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0179
eV
费米能级态密度
7.0099
总磁矩
6.0282
μB

其他信息

原型 ID

ABC5_221_spg15

分解产物

CoSO4 Co3O4 SO12

计算时间

2023-05-06 20:22:29.966744

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: agm005249061).

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 agm005249061
data_agm005249061
_cell_length_a     5.26467
_cell_length_b     5.26467
_cell_length_c     6.69483
_cell_angle_alpha  74.81023
_cell_angle_beta   74.81023
_cell_angle_gamma  98.07534
_cell_volume       168.40700
_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 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  S1 S 0.67248 0.32752 0.25000 1.00000
  S2 S 0.32752 0.67248 0.75000 1.00000
  O1 O 0.07637 0.92363 0.25000 1.00000
  O2 O 0.92363 0.07637 0.75000 1.00000
  O3 O 0.68483 0.11885 0.13053 1.00000
  O4 O 0.88115 0.31517 0.36947 1.00000
  O5 O 0.31517 0.88115 0.86947 1.00000
  O6 O 0.11885 0.68483 0.63053 1.00000
  O7 O 0.39898 0.26082 0.40343 1.00000
  O8 O 0.73918 0.60102 0.09657 1.00000
  O9 O 0.60102 0.73918 0.59657 1.00000
  O10 O 0.26082 0.39898 0.90343 1.00000
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