VH10SO10
Alexandria ALEXAlex-ID: agm003279331 · Space group: P2_1/c (#14)
Basic Information
Formula
VH10SO10
Alex-ID
agm003279331
Elements
4
Sites
88
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
840.96
ų
Cell a
7.0578
Å
Cell b
9.8559
Å
Cell c
12.2728
Å
α angle
90.00
°
β angle
99.92
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
VH10SO10
V
4.00 · 4.5%
H
40.00 · 45.5%
S
4.00 · 4.5%
O
40.00 · 45.5%
Energy & Stability
Energy above hull
0.0006
eV/atom
Formation energy
-1.6440
eV/atom
Corrected total energy
-525.5774
eV
Raw total energy
-488.1040
eV
Electronic Structure
Indirect band gap
2.9784
eV
Direct band gap
2.9933
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9990
μB
Additional Information
Prototype ID
ABC10D10_2_spg14
Decomposition
V4O9 V2(SO4)3 VO2 H18SO12
Computed at
2022-05-08 09:52:11.378863
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: agm003279331).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003279331
data_agm003279331
_cell_length_a 7.05784
_cell_length_b 9.85588
_cell_length_c 12.27285
_cell_angle_alpha 90.00021
_cell_angle_beta 99.91721
_cell_angle_gamma 89.99985
_cell_volume 840.95769
_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 0.68815 0.27229 0.35372 1.00000
V2 V 0.81186 0.77230 0.14631 1.00000
V3 V 0.31185 0.72771 0.64628 1.00000
V4 V 0.18814 0.22770 0.85369 1.00000
H1 H 0.25885 0.19360 0.09445 1.00000
H2 H 0.24114 0.69360 0.40553 1.00000
H3 H 0.74115 0.80640 0.90555 1.00000
H4 H 0.75886 0.30640 0.59447 1.00000
H5 H 0.28552 0.34852 0.06052 1.00000
H6 H 0.21446 0.84851 0.43946 1.00000
H7 H 0.71448 0.65148 0.93948 1.00000
H8 H 0.78554 0.15149 0.56054 1.00000
H9 H 0.72629 0.00685 0.34676 1.00000
H10 H 0.77374 0.50686 0.15328 1.00000
H11 H 0.27371 0.99315 0.65324 1.00000
H12 H 0.22626 0.49314 0.84672 1.00000
H13 H 0.95219 0.05991 0.36677 1.00000
H14 H 0.54782 0.55990 0.13326 1.00000
H15 H 0.04781 0.94009 0.63323 1.00000
H16 H 0.45218 0.44010 0.86674 1.00000
H17 H 0.05827 0.34645 0.43957 1.00000
H18 H 0.44173 0.84645 0.06045 1.00000
H19 H 0.94173 0.65355 0.56043 1.00000
H20 H 0.55827 0.15355 0.93955 1.00000
H21 H 0.99625 0.39563 0.30871 1.00000
H22 H 0.50376 0.89564 0.19130 1.00000
H23 H 0.00375 0.60437 0.69129 1.00000
H24 H 0.49624 0.10436 0.80870 1.00000
H25 H 0.45108 0.48814 0.35400 1.00000
H26 H 0.04893 0.98814 0.14604 1.00000
H27 H 0.54892 0.51186 0.64600 1.00000
H28 H 0.95107 0.01186 0.85396 1.00000
H29 H 0.65456 0.53105 0.42339 1.00000
H30 H 0.84547 0.03105 0.07664 1.00000
H31 H 0.34544 0.46895 0.57661 1.00000
H32 H 0.15453 0.96895 0.92336 1.00000
H33 H 0.71178 0.22879 0.10068 1.00000
H34 H 0.78821 0.72879 0.39932 1.00000
H35 H 0.28822 0.77121 0.89932 1.00000
H36 H 0.21179 0.27121 0.60068 1.00000
H37 H 0.82848 0.23863 0.99927 1.00000
H38 H 0.67153 0.73862 0.50075 1.00000
H39 H 0.17152 0.76137 0.00073 1.00000
H40 H 0.32847 0.26138 0.49925 1.00000
S1 S 0.32986 0.05702 0.31793 1.00000
S2 S 0.17014 0.55701 0.18209 1.00000
S3 S 0.67014 0.94298 0.68207 1.00000
S4 S 0.82986 0.44299 0.81791 1.00000
O1 O 0.65581 0.29211 0.21810 1.00000
O2 O 0.84417 0.79212 0.28194 1.00000
O3 O 0.34419 0.70789 0.78190 1.00000
O4 O 0.15583 0.20788 0.71806 1.00000
O5 O 0.76607 0.24518 0.53132 1.00000
O6 O 0.73397 0.74518 0.96870 1.00000
O7 O 0.23393 0.75482 0.46868 1.00000
O8 O 0.26603 0.25482 0.03130 1.00000
O9 O 0.42835 0.18554 0.36867 1.00000
O10 O 0.07168 0.68554 0.13137 1.00000
O11 O 0.57165 0.81446 0.63133 1.00000
O12 O 0.92832 0.31446 0.86863 1.00000
O13 O 0.81382 0.08536 0.36216 1.00000
O14 O 0.68618 0.58536 0.13785 1.00000
O15 O 0.18618 0.91464 0.63784 1.00000
O16 O 0.31382 0.41464 0.86215 1.00000
O17 O 0.94867 0.36874 0.37775 1.00000
O18 O 0.55133 0.86875 0.12226 1.00000
O19 O 0.05133 0.63126 0.62225 1.00000
O20 O 0.44867 0.13125 0.87774 1.00000
O21 O 0.57297 0.44976 0.39689 1.00000
O22 O 0.92705 0.94976 0.10314 1.00000
O23 O 0.42703 0.55024 0.60311 1.00000
O24 O 0.07295 0.05024 0.89686 1.00000
O25 O 0.23108 0.08661 0.20347 1.00000
O26 O 0.26892 0.58657 0.29656 1.00000
O27 O 0.76892 0.91339 0.79653 1.00000
O28 O 0.73108 0.41343 0.70344 1.00000
O29 O 0.18764 0.01683 0.38791 1.00000
O30 O 0.31236 0.51681 0.11211 1.00000
O31 O 0.81236 0.98317 0.61209 1.00000
O32 O 0.68764 0.48319 0.88789 1.00000
O33 O 0.47672 0.94923 0.31739 1.00000
O34 O 0.02327 0.44922 0.18262 1.00000
O35 O 0.52328 0.05077 0.68261 1.00000
O36 O 0.97673 0.55078 0.81738 1.00000
O37 O 0.74421 0.17967 0.03470 1.00000
O38 O 0.75579 0.67966 0.46531 1.00000
O39 O 0.25579 0.82033 0.96530 1.00000
O40 O 0.24421 0.32034 0.53469 1.00000
