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VH12SO10

Alexandria ALEX

Alex-ID: agm005257965 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
VH12SO10
Alex-ID
agm005257965
Elements
4
Sites
96
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
913.42
ų
Cell a
6.2767
Å
Cell b
6.2767
Å
Cell c
25.0627
Å
α angle
80.85
°
β angle
80.85
°
γ angle
70.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VH12SO10
V
4.00 · 4.2%
H
48.00 · 50.0%
S
4.00 · 4.2%
O
40.00 · 41.7%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-1.5720
eV/atom
Corrected total energy
-557.7304
eV
Raw total energy
-520.2569
eV

Electronic Structure

Indirect band gap
2.1384
eV
Direct band gap
2.1468
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABC10D12_0_spg15

Decomposition

V2(SO4)3 VS4 H2O VHO2

Computed at

2023-04-29 05:56:56.577055

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: agm005257965).

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 agm005257965
data_agm005257965
_cell_length_a     6.27670
_cell_length_b     6.27670
_cell_length_c     25.06272
_cell_angle_alpha  80.85212
_cell_angle_beta   80.85212
_cell_angle_gamma  70.58774
_cell_volume       913.42450
_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
  V1 V 0.06316 0.93684 0.75000 1.00000
  V2 V 0.93684 0.06316 0.25000 1.00000
  V3 V 0.00000 0.00000 0.00000 1.00000
  V4 V 0.00000 0.00000 0.50000 1.00000
  H1 H 0.34100 0.99596 0.65500 1.00000
  H2 H 0.65900 0.00404 0.34500 1.00000
  H3 H 0.00404 0.65900 0.84500 1.00000
  H4 H 0.99596 0.34100 0.15500 1.00000
  H5 H 0.45513 0.70154 0.80009 1.00000
  H6 H 0.54487 0.29846 0.19991 1.00000
  H7 H 0.29846 0.54487 0.69991 1.00000
  H8 H 0.70154 0.45513 0.30009 1.00000
  H9 H 0.70583 0.35927 0.94110 1.00000
  H10 H 0.29417 0.64073 0.05890 1.00000
  H11 H 0.64073 0.29417 0.55890 1.00000
  H12 H 0.35927 0.70583 0.44110 1.00000
  H13 H 0.32695 0.92408 0.90889 1.00000
  H14 H 0.67305 0.07592 0.09111 1.00000
  H15 H 0.07592 0.67305 0.59111 1.00000
  H16 H 0.92408 0.32695 0.40889 1.00000
  H17 H 0.68713 0.75593 0.00594 1.00000
  H18 H 0.31287 0.24407 0.99406 1.00000
  H19 H 0.24407 0.31287 0.49406 1.00000
  H20 H 0.75593 0.68713 0.50594 1.00000
  H21 H 0.78540 0.88454 0.84709 1.00000
  H22 H 0.21460 0.11546 0.15291 1.00000
  H23 H 0.11546 0.21460 0.65291 1.00000
  H24 H 0.88454 0.78540 0.34709 1.00000
  H25 H 0.35099 0.96330 0.41970 1.00000
  H26 H 0.64901 0.03670 0.58030 1.00000
  H27 H 0.03670 0.64901 0.08030 1.00000
  H28 H 0.96330 0.35099 0.91970 1.00000
  H29 H 0.30896 0.72066 0.56914 1.00000
  H30 H 0.69104 0.27934 0.43086 1.00000
  H31 H 0.27934 0.69104 0.93086 1.00000
  H32 H 0.72066 0.30896 0.06914 1.00000
  H33 H 0.66132 0.92470 0.95022 1.00000
  H34 H 0.33868 0.07530 0.04978 1.00000
  H35 H 0.07530 0.33868 0.54978 1.00000
  H36 H 0.92470 0.66132 0.45022 1.00000
  H37 H 0.67623 0.17709 0.69885 1.00000
  H38 H 0.32377 0.82291 0.30115 1.00000
  H39 H 0.82291 0.32377 0.80115 1.00000
  H40 H 0.17709 0.67623 0.19885 1.00000
  H41 H 0.50821 0.91268 0.76208 1.00000
  H42 H 0.49179 0.08732 0.23792 1.00000
  H43 H 0.08732 0.49179 0.73792 1.00000
  H44 H 0.91268 0.50821 0.26208 1.00000
  H45 H 0.74212 0.92138 0.68802 1.00000
  H46 H 0.25788 0.07862 0.31198 1.00000
  H47 H 0.07862 0.25788 0.81198 1.00000
  H48 H 0.92138 0.74212 0.18802 1.00000
  S1 S 0.42710 0.31160 0.87674 1.00000
  S2 S 0.57290 0.68840 0.12326 1.00000
  S3 S 0.68840 0.57290 0.62326 1.00000
  S4 S 0.31160 0.42710 0.37674 1.00000
  O1 O 0.20996 0.85850 0.92871 1.00000
  O2 O 0.79004 0.14150 0.07129 1.00000
  O3 O 0.14150 0.79004 0.57129 1.00000
  O4 O 0.85850 0.20996 0.42871 1.00000
  O5 O 0.55434 0.41809 0.83129 1.00000
  O6 O 0.44566 0.58191 0.16871 1.00000
  O7 O 0.58191 0.44566 0.66871 1.00000
  O8 O 0.41809 0.55434 0.33129 1.00000
  O9 O 0.21214 0.09337 0.67708 1.00000
  O10 O 0.78786 0.90663 0.32292 1.00000
  O11 O 0.90663 0.78786 0.82292 1.00000
  O12 O 0.09337 0.21214 0.17708 1.00000
  O13 O 0.63458 0.81323 0.63483 1.00000
  O14 O 0.36542 0.18677 0.36517 1.00000
  O15 O 0.18677 0.36542 0.86517 1.00000
  O16 O 0.81323 0.63458 0.13483 1.00000
  O17 O 0.53839 0.05925 0.88403 1.00000
  O18 O 0.46161 0.94075 0.11597 1.00000
  O19 O 0.94075 0.46161 0.61597 1.00000
  O20 O 0.05925 0.53839 0.38403 1.00000
  O21 O 0.32271 0.86000 0.45209 1.00000
  O22 O 0.67729 0.14000 0.54791 1.00000
  O23 O 0.14000 0.67729 0.04791 1.00000
  O24 O 0.86000 0.32271 0.95209 1.00000
  O25 O 0.38522 0.85588 0.78185 1.00000
  O26 O 0.61478 0.14412 0.21815 1.00000
  O27 O 0.14412 0.61478 0.71815 1.00000
  O28 O 0.85588 0.38522 0.28185 1.00000
  O29 O 0.75526 0.85727 0.98020 1.00000
  O30 O 0.24474 0.14273 0.01980 1.00000
  O31 O 0.14273 0.24474 0.51980 1.00000
  O32 O 0.85727 0.75526 0.48020 1.00000
  O33 O 0.73505 0.01735 0.71644 1.00000
  O34 O 0.26495 0.98265 0.28356 1.00000
  O35 O 0.98265 0.26495 0.78356 1.00000
  O36 O 0.01735 0.73505 0.21644 1.00000
  O37 O 0.42488 0.40198 0.92897 1.00000
  O38 O 0.57512 0.59802 0.07103 1.00000
  O39 O 0.59802 0.57512 0.57103 1.00000
  O40 O 0.40198 0.42488 0.42897 1.00000
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