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Tl3In3Hg4

Alexandria ALEX

Alex-ID: agm003375005 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Tl3In3Hg4
Alex-ID
agm003375005
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
589.76
ų
Cell a
9.1502
Å
Cell b
9.1502
Å
Cell c
9.1502
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3In3Hg4
Tl
6.00 · 30.0%
In
6.00 · 30.0%
Hg
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0982
eV/atom
Formation energy
0.0958
eV/atom
Corrected total energy
-31.7874
eV
Raw total energy
-31.7874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1255
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

Hg In Tl4Hg3

Computed at

2022-02-08 22:23:18.803104

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: agm003375005).

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 agm003375005
data_agm003375005
_cell_length_a     9.15024
_cell_length_b     9.15024
_cell_length_c     9.15024
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       589.76071
_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 0.62500 0.75000 0.87500 1.00000
  Tl2 Tl 0.87500 0.25000 0.62500 1.00000
  Tl3 Tl 0.12500 0.37500 0.25000 1.00000
  Tl4 Tl 0.37500 0.12500 0.75000 1.00000
  Tl5 Tl 0.25000 0.87500 0.12500 1.00000
  Tl6 Tl 0.75000 0.62500 0.37500 1.00000
  In1 In 0.12500 0.75000 0.37500 1.00000
  In2 In 0.37500 0.25000 0.12500 1.00000
  In3 In 0.62500 0.87500 0.25000 1.00000
  In4 In 0.87500 0.62500 0.75000 1.00000
  In5 In 0.25000 0.37500 0.62500 1.00000
  In6 In 0.75000 0.12500 0.87500 1.00000
  Hg1 Hg 1.00000 0.00000 0.27607 1.00000
  Hg2 Hg 0.50000 0.27607 0.50000 1.00000
  Hg3 Hg 0.72393 0.22393 0.22393 1.00000
  Hg4 Hg 1.00000 0.00000 0.77607 1.00000
  Hg5 Hg 0.77607 0.50000 1.00000 1.00000
  Hg6 Hg 0.50000 0.77607 0.50000 1.00000
  Hg7 Hg 0.27607 0.50000 1.00000 1.00000
  Hg8 Hg 0.22393 0.72393 0.72393 1.00000
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