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VHgO4

Alexandria ALEX

Alex-ID: agm003738596 · Space group: C2/c (#15)

Basic Information

Formula
VHgO4
Alex-ID
agm003738596
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
166.91
ų
Cell a
4.9173
Å
Cell b
5.1960
Å
Cell c
7.3900
Å
α angle
108.50
°
β angle
107.25
°
γ angle
95.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VHgO4
V
2.00 · 16.7%
Hg
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1969
eV/atom
Formation energy
-1.4182
eV/atom
Corrected total energy
-75.6435
eV
Raw total energy
-66.6612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
7.8512
Total magnetisation
1.2554
μB

Additional Information

Prototype ID

ABC4_1984_spg15

Decomposition

V2Hg2O7 V2HgO6 HgO5

Computed at

2022-04-18 21:01:08.969370

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: agm003738596).

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 agm003738596
data_agm003738596
_cell_length_a     4.91734
_cell_length_b     5.19597
_cell_length_c     7.38997
_cell_angle_alpha  108.50143
_cell_angle_beta   107.24971
_cell_angle_gamma  95.90482
_cell_volume       166.91041
_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 0.82931 0.07931 0.15862 1.00000
  V2 V 0.17069 0.92069 0.84138 1.00000
  Hg1 Hg 0.38582 0.63582 0.27164 1.00000
  Hg2 Hg 0.61418 0.36418 0.72836 1.00000
  O1 O 0.25920 0.05276 0.66960 1.00000
  O2 O 0.07705 0.84906 0.08442 1.00000
  O3 O 0.08960 0.38316 0.33040 1.00000
  O4 O 0.49263 0.76464 0.91558 1.00000
  O5 O 0.74080 0.94724 0.33040 1.00000
  O6 O 0.91040 0.61684 0.66960 1.00000
  O7 O 0.92295 0.15094 0.91558 1.00000
  O8 O 0.50737 0.23536 0.08442 1.00000
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