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Co(SO4)2

Alexandria ALEX

Alex-ID: agm003242017 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Co(SO4)2
Alex-ID
agm003242017
Elements
3
Sites
33
Space group
R3 (#146)
Crystal system
trigonal
Volume
466.49
ų
Cell a
8.8448
Å
Cell b
8.8448
Å
Cell c
8.8448
Å
α angle
57.97
°
β angle
57.97
°
γ angle
57.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co(SO4)2
Co
3.00 · 9.1%
S
6.00 · 18.2%
O
24.00 · 72.7%

Energy & Stability

Energy above hull
0.0814
eV/atom
Formation energy
-1.6250
eV/atom
Corrected total energy
-218.7585
eV
Raw total energy
-192.3008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0286
eV
DOS at Fermi level
16.5539
Total magnetisation
15.0615
μB

Additional Information

Prototype ID

AB2C8_56_spg146

Decomposition

SO5 CoSO4 SO3

Computed at

2021-12-26 04:26:20.886798

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003242017).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm003242017
data_agm003242017
_cell_length_a     8.84481
_cell_length_b     8.84481
_cell_length_c     8.84481
_cell_angle_alpha  57.97078
_cell_angle_beta   57.97078
_cell_angle_gamma  57.97078
_cell_volume       466.49430
_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 0.64322 0.64322 0.64322 1.00000
  Co2 Co 0.35501 0.35501 0.35501 1.00000
  Co3 Co 0.14694 0.14694 0.14694 1.00000
  S1 S 0.53001 0.96096 0.25878 1.00000
  S2 S 0.25878 0.53001 0.96096 1.00000
  S3 S 0.96096 0.25878 0.53001 1.00000
  S4 S 0.04598 0.75070 0.45465 1.00000
  S5 S 0.75070 0.45465 0.04598 1.00000
  S6 S 0.45465 0.04598 0.75070 1.00000
  O1 O 0.49316 0.89013 0.70161 1.00000
  O2 O 0.89013 0.70161 0.49316 1.00000
  O3 O 0.66962 0.99354 0.06723 1.00000
  O4 O 0.70161 0.49316 0.89013 1.00000
  O5 O 0.35240 0.97640 0.25970 1.00000
  O6 O 0.59871 0.76957 0.39338 1.00000
  O7 O 0.39338 0.59871 0.76957 1.00000
  O8 O 0.06723 0.66962 0.99354 1.00000
  O9 O 0.76957 0.39338 0.59871 1.00000
  O10 O 0.02649 0.94520 0.30723 1.00000
  O11 O 0.04297 0.74301 0.62559 1.00000
  O12 O 0.74301 0.62559 0.04297 1.00000
  O13 O 0.25970 0.35240 0.97640 1.00000
  O14 O 0.97640 0.25970 0.35240 1.00000
  O15 O 0.99354 0.06723 0.66962 1.00000
  O16 O 0.23445 0.61580 0.37328 1.00000
  O17 O 0.94520 0.30723 0.02649 1.00000
  O18 O 0.61580 0.37328 0.23445 1.00000
  O19 O 0.37328 0.23445 0.61580 1.00000
  O20 O 0.62559 0.04297 0.74301 1.00000
  O21 O 0.33353 0.48564 0.10275 1.00000
  O22 O 0.30723 0.02649 0.94520 1.00000
  O23 O 0.10275 0.33353 0.48564 1.00000
  O24 O 0.48564 0.10275 0.33353 1.00000
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