Navigation

HEAS Data Platform · Materials Science Database

Hg2TeO5

Alexandria ALEX

Alex-ID: agm079186485 · Space group: P-1 (#2)

Basic Information

Formula
Hg2TeO5
Alex-ID
agm079186485
Elements
3
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
271.85
ų
Cell a
5.9080
Å
Cell b
6.6607
Å
Cell c
8.1784
Å
α angle
108.90
°
β angle
92.53
°
γ angle
114.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg2TeO5
Hg
4.00 · 25.0%
Te
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-1.0325
eV/atom
Corrected total energy
-73.8287
eV
Raw total energy
-66.8058
eV

Electronic Structure

Indirect band gap
0.3194
eV
Direct band gap
0.4002
eV
DOS at Fermi level
1.6524
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_2781_spg2

Decomposition

HgTeO4 Hg3TeO6

Computed at

2025-01-09 22:43:24

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: agm079186485).

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 agm079186485
data_agm079186485
_cell_length_a     5.90799
_cell_length_b     6.66067
_cell_length_c     8.17836
_cell_angle_alpha  108.89704
_cell_angle_beta   92.52954
_cell_angle_gamma  114.19181
_cell_volume       271.84814
_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
  Hg1 Hg 0.67692 0.22006 0.31797 1.00000
  Hg2 Hg 0.32308 0.77994 0.68203 1.00000
  Hg3 Hg 0.26424 0.52190 0.13458 1.00000
  Hg4 Hg 0.73576 0.47810 0.86542 1.00000
  Te1 Te 0.09982 0.21445 0.67882 1.00000
  Te2 Te 0.90018 0.78555 0.32118 1.00000
  O1 O 0.64781 0.87090 0.23678 1.00000
  O2 O 0.35219 0.12910 0.76322 1.00000
  O3 O 0.16735 0.12171 0.43067 1.00000
  O4 O 0.83265 0.87829 0.56933 1.00000
  O5 O 0.89311 0.35115 0.61388 1.00000
  O6 O 0.10689 0.64885 0.38612 1.00000
  O7 O 0.98300 0.24653 0.89906 1.00000
  O8 O 0.01700 0.75347 0.10094 1.00000
  O9 O 0.39436 0.52877 0.75459 1.00000
  O10 O 0.60564 0.47123 0.24541 1.00000
Get direct link