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V2HgO6

Alexandria ALEX

Alex-ID: agm005658650 · Space group: C2/c (#15)

Basic Information

Formula
V2HgO6
Alex-ID
agm005658650
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
252.08
ų
Cell a
3.6393
Å
Cell b
9.0316
Å
Cell c
9.0316
Å
α angle
116.52
°
β angle
99.54
°
γ angle
99.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2HgO6
V
4.00 · 22.2%
Hg
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
-1.9025
eV/atom
Corrected total energy
-130.9406
eV
Raw total energy
-115.7851
eV

Electronic Structure

Indirect band gap
2.3995
eV
Direct band gap
2.5278
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3072_spg15

Decomposition

V2HgO6

Computed at

2023-07-09 04:01:31.576173

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: agm005658650).

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 agm005658650
data_agm005658650
_cell_length_a     3.63931
_cell_length_b     9.03156
_cell_length_c     9.03156
_cell_angle_alpha  116.52457
_cell_angle_beta   99.53948
_cell_angle_gamma  99.53947
_cell_volume       252.08255
_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 0.38866 0.49084 0.23849 1.00000
  V2 V 0.11134 0.76151 0.50916 1.00000
  V3 V 0.61134 0.50916 0.76151 1.00000
  V4 V 0.88866 0.23849 0.49084 1.00000
  Hg1 Hg 0.25000 0.88765 0.11235 1.00000
  Hg2 Hg 0.75000 0.11235 0.88765 1.00000
  O1 O 0.42600 0.31500 0.50741 1.00000
  O2 O 0.07400 0.49259 0.68500 1.00000
  O3 O 0.57400 0.68500 0.49259 1.00000
  O4 O 0.92600 0.50741 0.31500 1.00000
  O5 O 0.87536 0.13697 0.60014 1.00000
  O6 O 0.62464 0.39986 0.86303 1.00000
  O7 O 0.12464 0.86303 0.39986 1.00000
  O8 O 0.37536 0.60014 0.13697 1.00000
  O9 O 0.24043 0.26873 0.08497 1.00000
  O10 O 0.25957 0.91503 0.73127 1.00000
  O11 O 0.75957 0.73127 0.91503 1.00000
  O12 O 0.74043 0.08497 0.26873 1.00000
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