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V3HgO8

Alexandria ALEX

Alex-ID: agm005995204 · Space group: Cm (#8)

Basic Information

Formula
V3HgO8
Alex-ID
agm005995204
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
164.91
ų
Cell a
3.6689
Å
Cell b
7.8644
Å
Cell c
6.3096
Å
α angle
107.94
°
β angle
106.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3HgO8
V
3.00 · 25.0%
Hg
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1040
eV/atom
Formation energy
-1.9854
eV/atom
Corrected total energy
-91.2074
eV
Raw total energy
-80.5431
eV

Electronic Structure

Indirect band gap
1.0469
eV
Direct band gap
1.4496
eV
DOS at Fermi level
-0.0113
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB3C8_261_spg8

Decomposition

VHgO3 V2O5

Computed at

2023-09-14 09:23:57

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: agm005995204).

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 agm005995204
data_agm005995204
_cell_length_a     3.66888
_cell_length_b     7.86439
_cell_length_c     6.30956
_cell_angle_alpha  107.94403
_cell_angle_beta   106.90227
_cell_angle_gamma  89.99997
_cell_volume       164.91140
_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 0.40034 0.25157 0.80069 1.00000
  V2 V 0.69055 0.24002 0.38110 1.00000
  V3 V 0.60898 0.75903 0.21795 1.00000
  Hg1 Hg 0.34502 0.72893 0.69004 1.00000
  O1 O 0.47150 0.59026 0.94300 1.00000
  O2 O 0.35914 0.02777 0.71828 1.00000
  O3 O 0.86507 0.28801 0.73013 1.00000
  O4 O 0.23980 0.30957 0.47961 1.00000
  O5 O 0.72687 0.67070 0.45375 1.00000
  O6 O 0.11317 0.78284 0.22635 1.00000
  O7 O 0.55247 0.30948 0.10494 1.00000
  O8 O 0.62536 0.01149 0.25073 1.00000
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