V2H10Se2O13
Alexandria ALEXAlex-ID: agm005226516 · Space group: C2/c (#15)
Basic Information
Formula
V2H10Se2O13
Alex-ID
agm005226516
Elements
4
Sites
54
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
573.29
ų
Cell a
9.8698
Å
Cell b
9.8698
Å
Cell c
10.6662
Å
α angle
66.04
°
β angle
66.04
°
γ angle
37.65
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
V2H10Se2O13
V
4.00 · 7.4%
H
20.00 · 37.0%
Se
4.00 · 7.4%
O
26.00 · 48.1%
Energy & Stability
Energy above hull
0.0072
eV/atom
Formation energy
-1.5728
eV/atom
Corrected total energy
-329.0749
eV
Raw total energy
-304.0873
eV
Electronic Structure
Indirect band gap
2.4063
eV
Direct band gap
2.4100
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB
Additional Information
Prototype ID
A2B2C10D13_1_spg15
Decomposition
V4O9 VHSe3O8 H2O
Computed at
2023-05-26 09:50:28.984437
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: agm005226516).
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 agm005226516
data_agm005226516
_cell_length_a 9.86979
_cell_length_b 9.86979
_cell_length_c 10.66623
_cell_angle_alpha 66.04096
_cell_angle_beta 66.04096
_cell_angle_gamma 37.64959
_cell_volume 573.28942
_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 0.06272 0.66550 0.60120 1.00000
V2 V 0.33450 0.93728 0.89880 1.00000
V3 V 0.93728 0.33450 0.39880 1.00000
V4 V 0.66550 0.06272 0.10120 1.00000
H1 H 0.32663 0.64001 0.37658 1.00000
H2 H 0.35999 0.67337 0.12342 1.00000
H3 H 0.67337 0.35999 0.62342 1.00000
H4 H 0.64001 0.32663 0.87658 1.00000
H5 H 0.22316 0.83479 0.44290 1.00000
H6 H 0.16521 0.77684 0.05710 1.00000
H7 H 0.77684 0.16521 0.55710 1.00000
H8 H 0.83479 0.22316 0.94290 1.00000
H9 H 0.87929 0.85009 0.35293 1.00000
H10 H 0.14991 0.12071 0.14707 1.00000
H11 H 0.12071 0.14991 0.64707 1.00000
H12 H 0.85009 0.87929 0.85293 1.00000
H13 H 0.03102 0.59194 0.37749 1.00000
H14 H 0.40806 0.96898 0.12251 1.00000
H15 H 0.96898 0.40806 0.62251 1.00000
H16 H 0.59194 0.03102 0.87749 1.00000
H17 H 0.34681 0.56423 0.75838 1.00000
H18 H 0.43577 0.65319 0.74162 1.00000
H19 H 0.65319 0.43577 0.24162 1.00000
H20 H 0.56423 0.34681 0.25838 1.00000
Se1 Se 0.91235 0.48963 0.88613 1.00000
Se2 Se 0.51037 0.08765 0.61387 1.00000
Se3 Se 0.08765 0.51037 0.11387 1.00000
Se4 Se 0.48963 0.91235 0.38613 1.00000
O1 O 0.63706 0.65312 0.95290 1.00000
O2 O 0.34688 0.36294 0.54710 1.00000
O3 O 0.36294 0.34688 0.04710 1.00000
O4 O 0.65312 0.63706 0.45290 1.00000
O5 O 0.90807 0.57903 0.70648 1.00000
O6 O 0.42097 0.09193 0.79352 1.00000
O7 O 0.09193 0.42097 0.29352 1.00000
O8 O 0.57903 0.90807 0.20648 1.00000
O9 O 0.00340 0.24267 0.90771 1.00000
O10 O 0.75733 0.99660 0.59229 1.00000
O11 O 0.99660 0.75733 0.09229 1.00000
O12 O 0.24267 0.00340 0.40771 1.00000
O13 O 0.20043 0.75259 0.44284 1.00000
O14 O 0.24741 0.79957 0.05716 1.00000
O15 O 0.79957 0.24741 0.55716 1.00000
O16 O 0.75259 0.20043 0.94284 1.00000
O17 O 0.11183 0.65672 0.73844 1.00000
O18 O 0.34328 0.88817 0.76156 1.00000
O19 O 0.88817 0.34328 0.26156 1.00000
O20 O 0.65672 0.11183 0.23844 1.00000
O21 O 0.96013 0.71188 0.42175 1.00000
O22 O 0.28812 0.03987 0.07825 1.00000
O23 O 0.03987 0.28812 0.57825 1.00000
O24 O 0.71188 0.96013 0.92175 1.00000
O25 O 0.48474 0.51526 0.75000 1.00000
O26 O 0.51526 0.48474 0.25000 1.00000
