Navigation

HEAS Data Platform · Materials Science Database

Tl4InHg

Alexandria ALEX

Alex-ID: agm070097979 · Space group: C2/m (#12)

Basic Information

Formula
Tl4InHg
Alex-ID
agm070097979
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.99
ų
Cell a
7.5951
Å
Cell b
7.5951
Å
Cell c
6.9240
Å
α angle
76.93
°
β angle
103.07
°
γ angle
153.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4InHg
Tl
4.00 · 66.7%
In
1.00 · 16.7%
Hg
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
0.0373
eV/atom
Corrected total energy
-12.3718
eV
Raw total energy
-12.3718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2957
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1256_spg71

Decomposition

Tl6In In Tl4Hg3

Computed at

2025-04-15 00:58:13

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: agm070097979).

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 agm070097979
data_agm070097979
_cell_length_a     7.59507
_cell_length_b     7.59507
_cell_length_c     6.92399
_cell_angle_alpha  76.92746
_cell_angle_beta   103.07254
_cell_angle_gamma  153.06031
_cell_volume       175.99177
_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 0.33998 0.66002 0.17156 1.00000
  Tl2 Tl 0.66002 0.33998 0.82844 1.00000
  Tl3 Tl 0.33955 0.66045 0.67223 1.00000
  Tl4 Tl 0.66045 0.33955 0.32777 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
Get direct link