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HEAS Data Platform · Materials Science Database

Tl2In9Hg4

Alexandria ALEX

Alex-ID: agm005646784 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Tl2In9Hg4
Alex-ID
agm005646784
Elements
3
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
427.50
ų
Cell a
5.0086
Å
Cell b
5.0086
Å
Cell c
19.6777
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2In9Hg4
Tl
2.00 · 13.3%
In
9.00 · 60.0%
Hg
4.00 · 26.7%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
0.0563
eV/atom
Corrected total energy
-30.2592
eV
Raw total energy
-30.2592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1560
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C9_109_spg164

Decomposition

Hg In Tl4Hg3

Computed at

2023-06-18 16:07:16.011810

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: agm005646784).

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 agm005646784
data_agm005646784
_cell_length_a     5.00862
_cell_length_b     5.00862
_cell_length_c     19.67770
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       427.50475
_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 0.33333 0.66667 0.76216 1.00000
  Tl2 Tl 0.66667 0.33333 0.23784 1.00000
  In1 In 0.00000 0.00000 0.32146 1.00000
  In2 In 0.00000 0.00000 0.67854 1.00000
  In3 In 0.00000 0.00000 0.84567 1.00000
  In4 In 0.00000 0.00000 0.15433 1.00000
  In5 In 0.33333 0.66667 0.56467 1.00000
  In6 In 0.66667 0.33333 0.43533 1.00000
  In7 In 0.66667 0.33333 0.05256 1.00000
  In8 In 0.33333 0.66667 0.94744 1.00000
  In9 In 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.33333 0.66667 0.36145 1.00000
  Hg2 Hg 0.66667 0.33333 0.63855 1.00000
  Hg3 Hg 0.66667 0.33333 0.89532 1.00000
  Hg4 Hg 0.33333 0.66667 0.10468 1.00000
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