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LiTlIn2Hg5

Alexandria ALEX

Alex-ID: agm005178585 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
LiTlIn2Hg5
Alex-ID
agm005178585
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
256.42
ų
Cell a
5.0877
Å
Cell b
6.4957
Å
Cell c
8.7875
Å
α angle
111.69
°
β angle
106.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTlIn2Hg5
Li
1.00 · 11.1%
Tl
1.00 · 11.1%
In
2.00 · 22.2%
Hg
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1176
eV/atom
Formation energy
0.0408
eV/atom
Corrected total energy
-11.2567
eV
Raw total energy
-11.2567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0871
eV
DOS at Fermi level
3.4880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

Li5InHg6 Tl4Hg3 Hg In

Computed at

2023-01-09 12:21:50.715793

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: agm005178585).

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 agm005178585
data_agm005178585
_cell_length_a     5.08766
_cell_length_b     6.49569
_cell_length_c     8.78753
_cell_angle_alpha  111.69076
_cell_angle_beta   106.82694
_cell_angle_gamma  90.00000
_cell_volume       256.41595
_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 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.50000 0.00000 1.00000
  In1 In 0.19116 0.19116 0.38231 1.00000
  In2 In 0.80884 0.80884 0.61769 1.00000
  Hg1 Hg 0.63755 0.87136 0.27510 1.00000
  Hg2 Hg 0.36245 0.12864 0.72490 1.00000
  Hg3 Hg 0.36245 0.59625 0.72490 1.00000
  Hg4 Hg 0.63755 0.40375 0.27510 1.00000
  Hg5 Hg 0.00000 0.00000 0.00000 1.00000
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