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HEAS Data Platform · Materials Science Database

Tl3ZnHg3O8

Alexandria ALEX

Alex-ID: agm004683003 · Space group: C2/m (#12)

Basic Information

Formula
Tl3ZnHg3O8
Alex-ID
agm004683003
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
237.87
ų
Cell a
6.8153
Å
Cell b
6.9073
Å
Cell c
6.7737
Å
α angle
116.58
°
β angle
90.00
°
γ angle
119.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3ZnHg3O8
Tl
3.00 · 20.0%
Zn
1.00 · 6.7%
Hg
3.00 · 20.0%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1271
eV/atom
Formation energy
-0.8648
eV/atom
Corrected total energy
-62.0976
eV
Raw total energy
-56.4793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Tl2O3 ZnO Hg HgO

Computed at

2022-07-03 02:53:02.530920

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: agm004683003).

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 agm004683003
data_agm004683003
_cell_length_a     6.81535
_cell_length_b     6.90734
_cell_length_c     6.77371
_cell_angle_alpha  116.57553
_cell_angle_beta   90.00000
_cell_angle_gamma  119.56040
_cell_volume       237.87315
_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 0.00000 0.50000 1.00000
  Tl2 Tl 0.50000 0.50000 0.50000 1.00000
  Tl3 Tl 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.50000 0.00000 1.00000
  Hg3 Hg 0.50000 0.50000 0.00000 1.00000
  O1 O 0.27415 0.54830 0.29415 1.00000
  O2 O 0.72585 0.45170 0.70585 1.00000
  O3 O 0.78514 0.57029 0.23198 1.00000
  O4 O 0.21486 0.42971 0.76802 1.00000
  O5 O 0.81505 0.07422 0.31648 1.00000
  O6 O 0.18495 0.92578 0.68352 1.00000
  O7 O 0.25917 0.07422 0.31648 1.00000
  O8 O 0.74083 0.92578 0.68352 1.00000
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