Navigation

HEAS Data Platform · Materials Science Database

TlHg5H6

Alexandria ALEX

Alex-ID: agm006136909 · Space group: P-1 (#2)

Basic Information

Formula
TlHg5H6
Alex-ID
agm006136909
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
225.70
ų
Cell a
7.4443
Å
Cell b
8.3764
Å
Cell c
7.2623
Å
α angle
120.89
°
β angle
100.71
°
γ angle
125.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlHg5H6
Tl
1.00 · 8.3%
Hg
5.00 · 41.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2924
eV/atom
Formation energy
0.2464
eV/atom
Corrected total energy
-20.6527
eV
Raw total energy
-20.6527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8842
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_101_spg2

Decomposition

HgH4 Tl4Hg3 Hg

Computed at

2023-07-11 10:18:56.203855

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: agm006136909).

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 agm006136909
data_agm006136909
_cell_length_a     7.44426
_cell_length_b     8.37637
_cell_length_c     7.26232
_cell_angle_alpha  120.89033
_cell_angle_beta   100.71367
_cell_angle_gamma  125.78076
_cell_volume       225.69948
_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 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.32819 0.83420 0.66926 1.00000
  Hg2 Hg 0.67303 0.67303 0.32654 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.32697 0.32697 0.67346 1.00000
  Hg5 Hg 0.67181 0.16580 0.33074 1.00000
  H1 H 0.26887 0.55732 0.45465 1.00000
  H2 H 0.10522 0.81118 0.22174 1.00000
  H3 H 0.39092 0.11314 0.88623 1.00000
  H4 H 0.60908 0.88686 0.11377 1.00000
  H5 H 0.89478 0.18882 0.77826 1.00000
  H6 H 0.73113 0.44268 0.54535 1.00000
Get direct link