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TlHg(RuO4)2

Alexandria ALEX

Alex-ID: agm004873751 · Space group: C2/m (#12)

Basic Information

Formula
TlHg(RuO4)2
Alex-ID
agm004873751
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.57
ų
Cell a
5.9948
Å
Cell b
6.2989
Å
Cell c
7.6847
Å
α angle
57.44
°
β angle
67.04
°
γ angle
61.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlHg(RuO4)2
Tl
1.00 · 8.3%
Hg
1.00 · 8.3%
Ru
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
-1.1243
eV/atom
Corrected total energy
-74.4361
eV
Raw total energy
-68.8177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7952
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

Tl8Ru8O27 RuO4 HgO RuO2

Computed at

2023-01-06 03:17:56.144859

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: agm004873751).

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 agm004873751
data_agm004873751
_cell_length_a     5.99484
_cell_length_b     6.29887
_cell_length_c     7.68469
_cell_angle_alpha  57.44194
_cell_angle_beta   67.04233
_cell_angle_gamma  61.58421
_cell_volume       211.56811
_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 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.28665 0.23612 0.19059 1.00000
  Ru2 Ru 0.71335 0.76388 0.80941 1.00000
  O1 O 0.88237 0.50778 0.72748 1.00000
  O2 O 0.65319 0.60746 0.08616 1.00000
  O3 O 0.11763 0.49222 0.27252 1.00000
  O4 O 0.34681 0.39254 0.91384 1.00000
  O5 O 0.59211 0.02916 0.26416 1.00000
  O6 O 0.40789 0.97084 0.73584 1.00000
  O7 O 0.11457 0.02916 0.26416 1.00000
  O8 O 0.88543 0.97084 0.73584 1.00000
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