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TlInHg

Alexandria ALEX

Alex-ID: agm003082575 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
TlInHg
Alex-ID
agm003082575
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
170.48
ų
Cell a
5.5153
Å
Cell b
6.2539
Å
Cell c
6.8243
Å
α angle
84.97
°
β angle
115.57
°
γ angle
60.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlInHg
Tl
2.00 · 33.3%
Hg
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
0.0534
eV/atom
Corrected total energy
-10.6733
eV
Raw total energy
-10.6733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
2.9930
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_530_spg2

Decomposition

Hg In Tl4Hg3

Computed at

2015-04-22 22:01:09

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: agm003082575).

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 agm003082575
data_agm003082575
_cell_length_a     5.51527
_cell_length_b     6.25386
_cell_length_c     6.82426
_cell_angle_alpha  84.97097
_cell_angle_beta   115.56582
_cell_angle_gamma  60.39149
_cell_volume       170.48363
_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 0.15655 0.98432 0.46119 1.00000
  Tl2 Tl 0.83839 0.99017 0.83687 1.00000
  Hg1 Hg 0.64397 0.51117 0.96978 1.00000
  Hg2 Hg 0.34317 0.45278 0.31901 1.00000
  In1 In 0.01961 0.46052 0.68148 1.00000
  In2 In 0.53410 0.94653 0.17763 1.00000
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