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HEAS Data Platform · Materials Science Database

TlHgSO4

Alexandria ALEX

Alex-ID: agm005056103 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula
TlHgSO4
Alex-ID
agm005056103
Elements
4
Sites
7
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
133.80
ų
Cell a
6.7567
Å
Cell b
6.7567
Å
Cell c
5.6050
Å
α angle
127.07
°
β angle
127.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlHgSO4
Tl
1.00 · 14.3%
Hg
1.00 · 14.3%
S
1.00 · 14.3%
O
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1298
eV/atom
Formation energy
-1.4693
eV/atom
Corrected total energy
-36.9726
eV
Raw total energy
-33.5000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_765_spg82

Decomposition

Hg2SO4 Tl2SO4

Computed at

2022-07-16 07:40:34.068083

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: agm005056103).

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 agm005056103
data_agm005056103
_cell_length_a     6.75675
_cell_length_b     6.75675
_cell_length_c     5.60501
_cell_angle_alpha  127.06654
_cell_angle_beta   127.06654
_cell_angle_gamma  90.00000
_cell_volume       133.79920
_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
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  S1 S 0.25000 0.75000 0.50000 1.00000
  O1 O 0.26532 0.02323 0.79117 1.00000
  O2 O 0.23206 0.73468 0.20883 1.00000
  O3 O 0.52585 0.76794 0.79117 1.00000
  O4 O 0.97677 0.47415 0.20883 1.00000
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