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TaHg(SO4)2

Alexandria ALEX

Alex-ID: agm004884752 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
TaHg(SO4)2
Alex-ID
agm004884752
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.31
ų
Cell a
5.0705
Å
Cell b
5.0705
Å
Cell c
10.3414
Å
α angle
83.48
°
β angle
83.48
°
γ angle
63.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaHg(SO4)2
Ta
1.00 · 8.3%
Hg
1.00 · 8.3%
S
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1503
eV/atom
Formation energy
-1.9828
eV/atom
Corrected total energy
-83.9281
eV
Raw total energy
-76.9828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
2.8499
Total magnetisation
1.0026
μB

Additional Information

Prototype ID

ABC2D8_972_spg12

Decomposition

HgS2O7 Hg2SO4 Ta2S2O9 SO2

Computed at

2023-01-07 18:03:46.017227

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: agm004884752).

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 agm004884752
data_agm004884752
_cell_length_a     5.07055
_cell_length_b     5.07055
_cell_length_c     10.34144
_cell_angle_alpha  83.47999
_cell_angle_beta   83.47999
_cell_angle_gamma  63.74183
_cell_volume       236.30530
_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
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  S1 S 0.62556 0.62556 0.15854 1.00000
  S2 S 0.37444 0.37444 0.84146 1.00000
  O1 O 0.69875 0.24802 0.86671 1.00000
  O2 O 0.76231 0.76231 0.04795 1.00000
  O3 O 0.67009 0.67009 0.28583 1.00000
  O4 O 0.32991 0.32991 0.71417 1.00000
  O5 O 0.23769 0.23769 0.95205 1.00000
  O6 O 0.24802 0.69875 0.86671 1.00000
  O7 O 0.75198 0.30125 0.13329 1.00000
  O8 O 0.30125 0.75198 0.13329 1.00000
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