V3Hg2O9

Alexandria ALEX

Alex-ID: agm005607289 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

V3Hg2O9

Alex-ID

agm005607289

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

412.44

Å³

Cell a

8.3084

Cell b

8.3823

Cell c

7.7659

α angle

103.71

β angle

109.31

γ angle

115.51

Composition

Element Composition (atomic fraction)

Composition Info

Formula

V3Hg2O9

6.00 · 21.4%

4.00 · 14.3%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.1277

eV/atom

Formation energy

-1.7658

eV/atom

Corrected total energy

-194.8446

Raw total energy

-172.1114

Electronic Structure

Indirect band gap

0.7973

Direct band gap

0.8996

DOS at Fermi level

-0.1310

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C9_261_spg2

Decomposition

VHgO3 V2HgO6

Computed at

2023-06-16 21:56:34.517067

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: agm005607289).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005607289
data_agm005607289
_cell_length_a     8.30840
_cell_length_b     8.38229
_cell_length_c     7.76595
_cell_angle_alpha  103.70534
_cell_angle_beta   109.30892
_cell_angle_gamma  115.51193
_cell_volume       412.44402
_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 0.35842 0.12014 0.15914 1.00000
  V2 V 0.64158 0.87986 0.84086 1.00000
  V3 V 0.78054 0.11326 0.32227 1.00000
  V4 V 0.30855 0.69441 0.00282 1.00000
  V5 V 0.21946 0.88674 0.67773 1.00000
  V6 V 0.69145 0.30559 0.99718 1.00000
  Hg1 Hg 0.22006 0.49573 0.34236 1.00000
  Hg2 Hg 0.65353 0.64990 0.35420 1.00000
  Hg3 Hg 0.77994 0.50427 0.65764 1.00000
  Hg4 Hg 0.34647 0.35010 0.64580 1.00000
  O1 O 0.42210 0.14669 0.73893 1.00000
  O2 O 0.18759 0.49031 0.02679 1.00000
  O3 O 0.01455 0.80305 0.46186 1.00000
  O4 O 0.81241 0.50969 0.97321 1.00000
  O5 O 0.74242 0.79114 0.72304 1.00000
  O6 O 0.25758 0.20886 0.27696 1.00000
  O7 O 0.53894 0.33561 0.12193 1.00000
  O8 O 0.38124 0.80330 0.62364 1.00000
  O9 O 0.46106 0.66439 0.87807 1.00000
  O10 O 0.61876 0.19670 0.37636 1.00000
  O11 O 0.12867 0.66678 0.75635 1.00000
  O12 O 0.80739 0.99103 0.11310 1.00000
  O13 O 0.72837 0.12672 0.86082 1.00000
  O14 O 0.19261 0.00897 0.88690 1.00000
  O15 O 0.27163 0.87328 0.13918 1.00000
  O16 O 0.57790 0.85331 0.26107 1.00000
  O17 O 0.87133 0.33322 0.24365 1.00000
  O18 O 0.98545 0.19695 0.53814 1.00000

Get direct link