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VHg(TeO4)2

Alexandria ALEX

Alex-ID: agm004874635 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
VHg(TeO4)2
Alex-ID
agm004874635
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.12
ų
Cell a
5.4803
Å
Cell b
6.5636
Å
Cell c
6.6257
Å
α angle
49.04
°
β angle
65.57
°
γ angle
65.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VHg(TeO4)2
V
1.00 · 8.3%
Hg
1.00 · 8.3%
Te
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1982
eV/atom
Formation energy
-1.3911
eV/atom
Corrected total energy
-72.1221
eV
Raw total energy
-64.8217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_892_spg12

Decomposition

V2O5 Te2O5 Hg3TeO6 TeO2

Computed at

2023-01-07 07:01:19.570926

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: agm004874635).

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 agm004874635
data_agm004874635
_cell_length_a     5.48027
_cell_length_b     6.56360
_cell_length_c     6.62570
_cell_angle_alpha  49.04298
_cell_angle_beta   65.57123
_cell_angle_gamma  65.32473
_cell_volume       160.11610
_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 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.27243 0.23254 0.22260 1.00000
  Te2 Te 0.72757 0.76746 0.77740 1.00000
  O1 O 0.92288 0.36563 0.78861 1.00000
  O2 O 0.67842 0.48356 0.15959 1.00000
  O3 O 0.07712 0.63437 0.21139 1.00000
  O4 O 0.32158 0.51644 0.84041 1.00000
  O5 O 0.63252 0.98186 0.24715 1.00000
  O6 O 0.36748 0.01814 0.75285 1.00000
  O7 O 0.13847 0.98186 0.24715 1.00000
  O8 O 0.86153 0.01814 0.75285 1.00000
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