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HEAS Data Platform · Materials Science Database

CoH12SO10

Alexandria ALEX

Alex-ID: agm005255140 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
CoH12SO10
Alex-ID
agm005255140
Elements
4
Sites
96
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
887.82
ų
Cell a
6.2307
Å
Cell b
6.2307
Å
Cell c
24.5692
Å
α angle
81.68
°
β angle
81.68
°
γ angle
71.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoH12SO10
Co
4.00 · 4.2%
H
48.00 · 50.0%
S
4.00 · 4.2%
O
40.00 · 41.7%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-1.5024
eV/atom
Corrected total energy
-543.0671
eV
Raw total energy
-504.8256
eV

Electronic Structure

Indirect band gap
2.9051
eV
Direct band gap
2.9232
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABC10D12_0_spg15

Decomposition

CoH2SO5 H2O

Computed at

2023-06-10 06:53:18.210331

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: agm005255140).

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 agm005255140
data_agm005255140
_cell_length_a     6.23073
_cell_length_b     6.23073
_cell_length_c     24.56920
_cell_angle_alpha  81.68173
_cell_angle_beta   81.68173
_cell_angle_gamma  71.06184
_cell_volume       887.82372
_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 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.05840 0.94160 0.25000 1.00000
  Co4 Co 0.94160 0.05840 0.75000 1.00000
  H1 H 0.65305 0.03420 0.07907 1.00000
  H2 H 0.96580 0.34695 0.42093 1.00000
  H3 H 0.34695 0.96580 0.92093 1.00000
  H4 H 0.03420 0.65305 0.57907 1.00000
  H5 H 0.64557 0.29181 0.05691 1.00000
  H6 H 0.70819 0.35443 0.44309 1.00000
  H7 H 0.35443 0.70819 0.94309 1.00000
  H8 H 0.29181 0.64557 0.55691 1.00000
  H9 H 0.69664 0.27525 0.93311 1.00000
  H10 H 0.72475 0.30336 0.56689 1.00000
  H11 H 0.30336 0.72475 0.06689 1.00000
  H12 H 0.27525 0.69664 0.43311 1.00000
  H13 H 0.93161 0.32350 0.91086 1.00000
  H14 H 0.67650 0.06839 0.58914 1.00000
  H15 H 0.06839 0.67650 0.08914 1.00000
  H16 H 0.32350 0.93161 0.41086 1.00000
  H17 H 0.92822 0.65995 0.95057 1.00000
  H18 H 0.34005 0.07178 0.54943 1.00000
  H19 H 0.07178 0.34005 0.04943 1.00000
  H20 H 0.65995 0.92822 0.45057 1.00000
  H21 H 0.74887 0.69671 0.00509 1.00000
  H22 H 0.30329 0.25113 0.49491 1.00000
  H23 H 0.25113 0.30329 0.99491 1.00000
  H24 H 0.69671 0.74887 0.50509 1.00000
  H25 H 0.07123 0.26467 0.31046 1.00000
  H26 H 0.73533 0.92877 0.18954 1.00000
  H27 H 0.92877 0.73533 0.68954 1.00000
  H28 H 0.26467 0.07123 0.81046 1.00000
  H29 H 0.81438 0.32715 0.29925 1.00000
  H30 H 0.67285 0.18562 0.20075 1.00000
  H31 H 0.18562 0.67285 0.70075 1.00000
  H32 H 0.32715 0.81438 0.79925 1.00000
  H33 H 0.44360 0.70663 0.29903 1.00000
  H34 H 0.29337 0.55640 0.20097 1.00000
  H35 H 0.55640 0.29337 0.70097 1.00000
  H36 H 0.70663 0.44360 0.79903 1.00000
  H37 H 0.49478 0.92358 0.26271 1.00000
  H38 H 0.07642 0.50522 0.23729 1.00000
  H39 H 0.50522 0.07642 0.73729 1.00000
  H40 H 0.92358 0.49478 0.76271 1.00000
  H41 H 0.00311 0.66866 0.34370 1.00000
  H42 H 0.33134 0.99689 0.15630 1.00000
  H43 H 0.99689 0.33134 0.65630 1.00000
  H44 H 0.66866 0.00311 0.84370 1.00000
  H45 H 0.78361 0.89545 0.34553 1.00000
  H46 H 0.10455 0.21639 0.15447 1.00000
  H47 H 0.21639 0.10455 0.65447 1.00000
  H48 H 0.89545 0.78361 0.84553 1.00000
  S1 S 0.68179 0.57804 0.12346 1.00000
  S2 S 0.42196 0.31821 0.37654 1.00000
  S3 S 0.31821 0.42196 0.87654 1.00000
  S4 S 0.57804 0.68179 0.62346 1.00000
  O1 O 0.62793 0.82042 0.13511 1.00000
  O2 O 0.17958 0.37207 0.36489 1.00000
  O3 O 0.37207 0.17958 0.86489 1.00000
  O4 O 0.82042 0.62793 0.63511 1.00000
  O5 O 0.57480 0.45201 0.16946 1.00000
  O6 O 0.54799 0.42520 0.33054 1.00000
  O7 O 0.42520 0.54799 0.83054 1.00000
  O8 O 0.45201 0.57480 0.66946 1.00000
  O9 O 0.59137 0.57700 0.07005 1.00000
  O10 O 0.42300 0.40863 0.42995 1.00000
  O11 O 0.40863 0.42300 0.92995 1.00000
  O12 O 0.57700 0.59137 0.57005 1.00000
  O13 O 0.93489 0.46700 0.11668 1.00000
  O14 O 0.53300 0.06511 0.38332 1.00000
  O15 O 0.06511 0.53300 0.88332 1.00000
  O16 O 0.46700 0.93489 0.61668 1.00000
  O17 O 0.68396 0.13544 0.04614 1.00000
  O18 O 0.86456 0.31604 0.45386 1.00000
  O19 O 0.31604 0.86456 0.95386 1.00000
  O20 O 0.13544 0.68396 0.54614 1.00000
  O21 O 0.86491 0.20736 0.93125 1.00000
  O22 O 0.79264 0.13509 0.56875 1.00000
  O23 O 0.13509 0.79264 0.06875 1.00000
  O24 O 0.20736 0.86491 0.43125 1.00000
  O25 O 0.85323 0.76204 0.97936 1.00000
  O26 O 0.23796 0.14677 0.52064 1.00000
  O27 O 0.14677 0.23796 0.02064 1.00000
  O28 O 0.76204 0.85323 0.47936 1.00000
  O29 O 0.97425 0.27078 0.28130 1.00000
  O30 O 0.72922 0.02575 0.21870 1.00000
  O31 O 0.02575 0.72922 0.71870 1.00000
  O32 O 0.27078 0.97425 0.78130 1.00000
  O33 O 0.37242 0.86301 0.28171 1.00000
  O34 O 0.13699 0.62758 0.21829 1.00000
  O35 O 0.62758 0.13699 0.71829 1.00000
  O36 O 0.86301 0.37242 0.78171 1.00000
  O37 O 0.90833 0.80018 0.32137 1.00000
  O38 O 0.19982 0.09167 0.17863 1.00000
  O39 O 0.09167 0.19982 0.67863 1.00000
  O40 O 0.80018 0.90833 0.82137 1.00000
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