V(HgO2)2
Alexandria ALEXAlex-ID: agm005288098 · Space group: P2_1/c (#14)
Basic Information
Formula
V(HgO2)2
Alex-ID
agm005288098
Elements
3
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
928.24
ų
Cell a
16.8571
Å
Cell b
3.7405
Å
Cell c
15.1802
Å
α angle
75.88
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
V(HgO2)2
V
8.00 · 14.3%
Hg
16.00 · 28.6%
O
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.4657
eV/atom
Corrected total energy
-319.4666
eV
Raw total energy
-283.5373
eV
Electronic Structure
Indirect band gap
1.2658
eV
Direct band gap
1.3501
eV
DOS at Fermi level
-0.0048
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C4_312_spg14
Decomposition
V(HgO2)2
Computed at
2023-01-01 22:41:50.965678
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: agm005288098).
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 agm005288098
data_agm005288098
_cell_length_a 16.85706
_cell_length_b 3.74048
_cell_length_c 15.18024
_cell_angle_alpha 75.87705
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 928.23553
_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 0.82788 0.12416 0.87141 1.00000
V2 V 0.32788 0.87584 0.62859 1.00000
V3 V 0.17212 0.87584 0.12859 1.00000
V4 V 0.67212 0.12416 0.37141 1.00000
V5 V 0.67874 0.61655 0.87943 1.00000
V6 V 0.17874 0.38345 0.62057 1.00000
V7 V 0.32126 0.38345 0.12057 1.00000
V8 V 0.82126 0.61655 0.37943 1.00000
Hg1 Hg 0.67808 0.88084 0.12505 1.00000
Hg2 Hg 0.00000 0.00000 0.50000 1.00000
Hg3 Hg 0.50000 0.50000 0.50000 1.00000
Hg4 Hg 0.00000 0.50000 0.00000 1.00000
Hg5 Hg 0.50000 0.00000 0.00000 1.00000
Hg6 Hg 0.17808 0.11916 0.37495 1.00000
Hg7 Hg 0.32192 0.11916 0.87495 1.00000
Hg8 Hg 0.82192 0.88084 0.62505 1.00000
Hg9 Hg 0.49441 0.74693 0.24992 1.00000
Hg10 Hg 0.99441 0.25307 0.25008 1.00000
Hg11 Hg 0.50559 0.25307 0.75008 1.00000
Hg12 Hg 0.00559 0.74693 0.74992 1.00000
Hg13 Hg 0.83114 0.00682 0.12389 1.00000
Hg14 Hg 0.33114 0.99318 0.37611 1.00000
Hg15 Hg 0.16886 0.99318 0.87611 1.00000
Hg16 Hg 0.66886 0.00682 0.62389 1.00000
O1 O 0.62089 0.21602 0.27391 1.00000
O2 O 0.12089 0.78398 0.22609 1.00000
O3 O 0.37911 0.78398 0.72609 1.00000
O4 O 0.87911 0.21602 0.77391 1.00000
O5 O 0.79020 0.12145 0.37489 1.00000
O6 O 0.29020 0.87855 0.12511 1.00000
O7 O 0.20980 0.87855 0.62511 1.00000
O8 O 0.70980 0.12145 0.87489 1.00000
O9 O 0.60764 0.03941 0.46032 1.00000
O10 O 0.10764 0.96059 0.03968 1.00000
O11 O 0.39236 0.96059 0.53968 1.00000
O12 O 0.89236 0.03941 0.96032 1.00000
O13 O 0.55133 0.78900 0.12540 1.00000
O14 O 0.05133 0.21100 0.37460 1.00000
O15 O 0.44867 0.21100 0.87460 1.00000
O16 O 0.94867 0.78900 0.62540 1.00000
O17 O 0.38538 0.28880 0.20953 1.00000
O18 O 0.88538 0.71120 0.29047 1.00000
O19 O 0.61462 0.71120 0.79047 1.00000
O20 O 0.11462 0.28880 0.70953 1.00000
O21 O 0.70307 0.61975 0.37610 1.00000
O22 O 0.20307 0.38025 0.12390 1.00000
O23 O 0.29693 0.38025 0.62390 1.00000
O24 O 0.79693 0.61975 0.87610 1.00000
O25 O 0.87265 0.51835 0.47698 1.00000
O26 O 0.37265 0.48165 0.02302 1.00000
O27 O 0.12735 0.48165 0.52302 1.00000
O28 O 0.62735 0.51835 0.97698 1.00000
O29 O 0.43549 0.62929 0.37535 1.00000
O30 O 0.56451 0.37071 0.62465 1.00000
O31 O 0.93549 0.37071 0.12465 1.00000
O32 O 0.06451 0.62929 0.87535 1.00000
