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TlTc2HgO8

Alexandria ALEX

Alex-ID: agm004875191 · Space group: C2/m (#12)

Basic Information

Formula
TlTc2HgO8
Alex-ID
agm004875191
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
225.42
ų
Cell a
6.1546
Å
Cell b
6.4487
Å
Cell c
7.8035
Å
α angle
57.44
°
β angle
66.77
°
γ angle
61.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlTc2HgO8
Tl
1.00 · 8.3%
Tc
2.00 · 16.7%
Hg
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0427
eV/atom
Formation energy
-1.6093
eV/atom
Corrected total energy
-82.4362
eV
Raw total energy
-76.8179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

Tc2HgO8 TlTcO4 Tc(HgO2)2

Computed at

2023-01-07 15:33:38.878576

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: agm004875191).

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 agm004875191
data_agm004875191
_cell_length_a     6.15462
_cell_length_b     6.44874
_cell_length_c     7.80354
_cell_angle_alpha  57.44206
_cell_angle_beta   66.77469
_cell_angle_gamma  61.49762
_cell_volume       225.41632
_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
  Tc1 Tc 0.29156 0.23420 0.18267 1.00000
  Tc2 Tc 0.70844 0.76580 0.81733 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  O1 O 0.87379 0.53542 0.71700 1.00000
  O2 O 0.65851 0.59696 0.08601 1.00000
  O3 O 0.12621 0.46458 0.28300 1.00000
  O4 O 0.34149 0.40304 0.91399 1.00000
  O5 O 0.58735 0.03309 0.25706 1.00000
  O6 O 0.41265 0.96691 0.74294 1.00000
  O7 O 0.12250 0.03309 0.25706 1.00000
  O8 O 0.87750 0.96691 0.74294 1.00000
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