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Tl2HgH

Alexandria ALEX

Alex-ID: agm002839136 · Space group: I-42d (#122)

Basic Information

Formula
Tl2HgH
Alex-ID
agm002839136
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
193.20
ų
Cell a
7.6909
Å
Cell b
7.6909
Å
Cell c
6.3438
Å
α angle
52.69
°
β angle
52.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2HgH
H
2.00 · 25.0%
Tl
4.00 · 50.0%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2323
eV/atom
Formation energy
0.2076
eV/atom
Corrected total energy
-15.0056
eV
Raw total energy
-15.0056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

HgH4 Tl Tl4Hg3

Computed at

2017-03-20 00:39:20

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: agm002839136).

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 agm002839136
data_agm002839136
_cell_length_a     7.69086
_cell_length_b     7.69086
_cell_length_c     6.34381
_cell_angle_alpha  52.68692
_cell_angle_beta   52.68692
_cell_angle_gamma  90.00000
_cell_volume       193.20494
_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 0.50000 0.50000 0.00000 1.00000
  H2 H 0.25000 0.75000 0.50000 1.00000
  Tl1 Tl 0.53365 0.12500 0.25000 1.00000
  Tl2 Tl 0.21635 0.62500 0.25000 1.00000
  Tl3 Tl 0.37500 0.46635 0.75000 1.00000
  Tl4 Tl 0.87500 0.78365 0.75000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
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