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Tl3In4Hg

Alexandria ALEX

Alex-ID: agm005997827 · Space group: C2/m (#12)

Basic Information

Formula
Tl3In4Hg
Alex-ID
agm005997827
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
228.16
ų
Cell a
3.4038
Å
Cell b
5.8114
Å
Cell c
12.7892
Å
α angle
114.27
°
β angle
97.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3In4Hg
Tl
3.00 · 37.5%
Hg
1.00 · 12.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
0.0499
eV/atom
Corrected total energy
-18.1391
eV
Raw total energy
-18.1391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9845
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_345_spg12

Decomposition

Tl6In In Tl4Hg3

Computed at

2023-09-26 17:28:46.946171

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: agm005997827).

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 agm005997827
data_agm005997827
_cell_length_a     3.40384
_cell_length_b     5.81136
_cell_length_c     12.78924
_cell_angle_alpha  114.26639
_cell_angle_beta   97.64729
_cell_angle_gamma  89.99999
_cell_volume       228.16048
_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 0.50000 0.00000 1.00000
  Tl2 Tl 0.87648 0.67736 0.75296 1.00000
  Tl3 Tl 0.12352 0.32264 0.24704 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  In1 In 0.75083 0.75043 0.50167 1.00000
  In2 In 0.24917 0.24957 0.49833 1.00000
  In3 In 0.36941 0.16322 0.73882 1.00000
  In4 In 0.63059 0.83678 0.26118 1.00000
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