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TlHg2I3

Alexandria ALEX

Alex-ID: agm070914532 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
TlHg2I3
Alex-ID
agm070914532
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,340.41
ų
Cell a
11.0259
Å
Cell b
11.0259
Å
Cell c
11.0259
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlHg2I3
Tl
4.00 · 16.7%
Hg
8.00 · 33.3%
I
12.00 · 50.0%

Energy & Stability

Energy above hull
0.3052
eV/atom
Formation energy
-0.0583
eV/atom
Corrected total energy
-32.3525
eV
Raw total energy
-32.3525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.9712
Total magnetisation
2.8001
μB

Additional Information

Prototype ID

AB2C3_205_spg213

Decomposition

HgI TlI

Computed at

2024-08-06 22:06:43.187369

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: agm070914532).

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 agm070914532
data_agm070914532
_cell_length_a     11.02587
_cell_length_b     11.02587
_cell_length_c     11.02587
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1340.41191
_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 0.12500 0.12500 0.12500 1.00000
  Tl2 Tl 0.37500 0.87500 0.62500 1.00000
  Tl3 Tl 0.87500 0.62500 0.37500 1.00000
  Tl4 Tl 0.62500 0.37500 0.87500 1.00000
  Hg1 Hg 0.93184 0.93184 0.93184 1.00000
  Hg2 Hg 0.56816 0.06816 0.43184 1.00000
  Hg3 Hg 0.06816 0.43184 0.56816 1.00000
  Hg4 Hg 0.43184 0.56816 0.06816 1.00000
  Hg5 Hg 0.18184 0.68184 0.81816 1.00000
  Hg6 Hg 0.31816 0.31816 0.31816 1.00000
  Hg7 Hg 0.68184 0.81816 0.18184 1.00000
  Hg8 Hg 0.81816 0.18184 0.68184 1.00000
  I1 I 0.62500 0.78885 0.46115 1.00000
  I2 I 0.87500 0.21115 0.96115 1.00000
  I3 I 0.37500 0.28885 0.03885 1.00000
  I4 I 0.12500 0.71115 0.53885 1.00000
  I5 I 0.46115 0.62500 0.78885 1.00000
  I6 I 0.96115 0.87500 0.21115 1.00000
  I7 I 0.03885 0.37500 0.28885 1.00000
  I8 I 0.53885 0.12500 0.71115 1.00000
  I9 I 0.78885 0.46115 0.62500 1.00000
  I10 I 0.21115 0.96115 0.87500 1.00000
  I11 I 0.28885 0.03885 0.37500 1.00000
  I12 I 0.71115 0.53885 0.12500 1.00000
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