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Tl2Hg4H5

Alexandria ALEX

Alex-ID: agm005665286 · Space group: C2/m (#12)

Basic Information

Formula
Tl2Hg4H5
Alex-ID
agm005665286
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.90
ų
Cell a
9.2493
Å
Cell b
6.2375
Å
Cell c
6.8355
Å
α angle
62.85
°
β angle
44.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Hg4H5
Tl
2.00 · 18.2%
Hg
4.00 · 36.4%
H
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2978
eV/atom
Formation energy
0.2551
eV/atom
Corrected total energy
-19.5692
eV
Raw total energy
-19.5692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_862_spg12

Decomposition

HgH4 Tl4Hg3 Hg

Computed at

2023-06-21 16:02:11.132386

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: agm005665286).

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 agm005665286
data_agm005665286
_cell_length_a     9.24928
_cell_length_b     6.23750
_cell_length_c     6.83546
_cell_angle_alpha  62.85394
_cell_angle_beta   44.82205
_cell_angle_gamma  89.99995
_cell_volume       211.89743
_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 0.80788 0.99408 0.01184 1.00000
  Tl2 Tl 0.19212 0.00592 0.98816 1.00000
  Hg1 Hg 0.31170 0.48217 0.03566 1.00000
  Hg2 Hg 0.68830 0.51783 0.96434 1.00000
  Hg3 Hg 0.76814 0.27097 0.45806 1.00000
  Hg4 Hg 0.23186 0.72903 0.54194 1.00000
  H1 H 0.20214 0.97189 0.60474 1.00000
  H2 H 0.79786 0.02811 0.39526 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.20214 0.42337 0.60474 1.00000
  H5 H 0.79786 0.57663 0.39526 1.00000
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