Co(SO4)2

Alexandria ALEX

Alex-ID: agm005243698 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

Co(SO4)2

Alex-ID

agm005243698

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

459.74

Å³

晶胞参数 a

8.9521

晶胞参数 b

8.9521

晶胞参数 c

8.9521

α 角

55.95

β 角

55.95

γ 角

55.95

组成

元素组成（原子分数）

组成信息

化学式

Co(SO4)2

3.00 · 9.1%

6.00 · 18.2%

24.00 · 72.7%

能量与稳定性

凸包上方能量

0.0874

eV/atom

形成能

-1.6190

eV/atom

校正后总能量

-218.5612

原始总能量

-192.1035

电子结构

间接带隙

0.0000

直接带隙

0.0131

费米能级态密度

17.5988

总磁矩

15.1971

μB

其他信息

原型 ID

AB2C8_56_spg146

分解产物

SO5 CoSO4 SO3

计算时间

2024-10-09 13:02:16

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: agm005243698).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005243698
data_agm005243698
_cell_length_a     8.95214
_cell_length_b     8.95214
_cell_length_c     8.95214
_cell_angle_alpha  55.95410
_cell_angle_beta   55.95410
_cell_angle_gamma  55.95410
_cell_volume       459.74103
_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 0.85107 0.85107 0.85107 1.00000
  Co2 Co 0.35171 0.35171 0.35171 1.00000
  Co3 Co 0.15097 0.15097 0.15097 1.00000
  S1 S 0.24605 0.54225 0.95831 1.00000
  S2 S 0.95831 0.24605 0.54225 1.00000
  S3 S 0.54225 0.95831 0.24605 1.00000
  S4 S 0.46180 0.04292 0.74697 1.00000
  S5 S 0.04292 0.74697 0.46180 1.00000
  S6 S 0.74697 0.46180 0.04292 1.00000
  O1 O 0.71757 0.49280 0.88084 1.00000
  O2 O 0.49280 0.88084 0.71757 1.00000
  O3 O 0.03979 0.67758 0.98829 1.00000
  O4 O 0.88084 0.71757 0.49280 1.00000
  O5 O 0.26906 0.35474 0.97761 1.00000
  O6 O 0.36478 0.63317 0.76460 1.00000
  O7 O 0.76460 0.36478 0.63317 1.00000
  O8 O 0.98829 0.03979 0.67758 1.00000
  O9 O 0.63317 0.76460 0.36478 1.00000
  O10 O 0.32245 0.03503 0.94690 1.00000
  O11 O 0.65163 0.02593 0.71838 1.00000
  O12 O 0.02593 0.71838 0.65163 1.00000
  O13 O 0.97761 0.26906 0.35474 1.00000
  O14 O 0.35474 0.97761 0.26906 1.00000
  O15 O 0.67758 0.98829 0.03979 1.00000
  O16 O 0.38424 0.23260 0.60777 1.00000
  O17 O 0.03503 0.94690 0.32245 1.00000
  O18 O 0.23260 0.60777 0.38424 1.00000
  O19 O 0.60777 0.38424 0.23260 1.00000
  O20 O 0.71838 0.65163 0.02593 1.00000
  O21 O 0.10938 0.29469 0.51316 1.00000
  O22 O 0.94690 0.32245 0.03503 1.00000
  O23 O 0.51316 0.10938 0.29469 1.00000
  O24 O 0.29469 0.51316 0.10938 1.00000

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