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Tl2Hg2H

Alexandria ALEX

Alex-ID: agm002983263 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Tl2Hg2H
Alex-ID
agm002983263
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
239.02
ų
Cell a
6.3500
Å
Cell b
6.3500
Å
Cell c
5.9278
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Hg2H
H
2.00 · 20.0%
Tl
4.00 · 40.0%
Hg
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3115
eV/atom
Formation energy
0.2902
eV/atom
Corrected total energy
-14.4866
eV
Raw total energy
-14.4866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
4.2008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

HgH4 Tl4Hg3 Hg

Computed at

2017-07-09 13:18:38

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: agm002983263).

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 agm002983263
data_agm002983263
_cell_length_a     6.34999
_cell_length_b     6.34999
_cell_length_c     5.92784
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.02495
_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
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.18328 0.68328 0.50000 1.00000
  Tl2 Tl 0.68328 0.81672 0.50000 1.00000
  Tl3 Tl 0.81672 0.31672 0.50000 1.00000
  Tl4 Tl 0.31672 0.18328 0.50000 1.00000
  Hg1 Hg 0.32836 0.82836 0.00000 1.00000
  Hg2 Hg 0.82836 0.67164 0.00000 1.00000
  Hg3 Hg 0.67164 0.17164 0.00000 1.00000
  Hg4 Hg 0.17164 0.32836 0.00000 1.00000
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