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LiTl2In2Hg5

Alexandria ALEX

Alex-ID: agm005142441 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
LiTl2In2Hg5
Alex-ID
agm005142441
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
525.98
ų
Cell a
3.5023
Å
Cell b
12.2549
Å
Cell c
12.2549
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTl2In2Hg5
Li
2.00 · 10.0%
Tl
4.00 · 20.0%
In
4.00 · 20.0%
Hg
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-0.0319
eV/atom
Corrected total energy
-28.6186
eV
Raw total energy
-28.6186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Li5InHg6 Tl4Hg3 Hg In

Computed at

2022-07-14 22:29:03.605032

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: agm005142441).

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 agm005142441
data_agm005142441
_cell_length_a     3.50227
_cell_length_b     12.25493
_cell_length_c     12.25493
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       525.98280
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.66752 0.16752 1.00000
  Tl2 Tl 0.00000 0.33248 0.83248 1.00000
  Tl3 Tl 0.00000 0.16752 0.33248 1.00000
  Tl4 Tl 0.00000 0.83248 0.66752 1.00000
  In1 In 0.00000 0.14734 0.64734 1.00000
  In2 In 0.00000 0.85266 0.35266 1.00000
  In3 In 0.00000 0.64734 0.85266 1.00000
  In4 In 0.00000 0.35266 0.14734 1.00000
  Hg1 Hg 0.50000 0.18350 0.02299 1.00000
  Hg2 Hg 0.50000 0.81650 0.97701 1.00000
  Hg3 Hg 0.50000 0.02299 0.81650 1.00000
  Hg4 Hg 0.50000 0.68350 0.47701 1.00000
  Hg5 Hg 0.50000 0.97701 0.18350 1.00000
  Hg6 Hg 0.50000 0.31650 0.52299 1.00000
  Hg7 Hg 0.50000 0.52299 0.68350 1.00000
  Hg8 Hg 0.50000 0.47701 0.31650 1.00000
  Hg9 Hg 0.50000 0.50000 0.00000 1.00000
  Hg10 Hg 0.50000 0.00000 0.50000 1.00000
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