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Li15Tl4In

Alexandria ALEX

Alex-ID: agm006035355 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Li15Tl4In
Alex-ID
agm006035355
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
381.80
ų
Cell a
4.1008
Å
Cell b
4.1008
Å
Cell c
22.7034
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li15Tl4In
Li
15.00 · 75.0%
Tl
4.00 · 20.0%
In
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-0.1843
eV/atom
Corrected total energy
-44.6279
eV
Raw total energy
-44.6279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
6.8727
Total magnetisation
1.2463
μB

Additional Information

Prototype ID

AB4C15_2_spg123

Decomposition

Li8Tl3 Li13Tl3 Li13In5

Computed at

2023-08-15 08:36:31.556687

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: agm006035355).

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 agm006035355
data_agm006035355
_cell_length_a     4.10084
_cell_length_b     4.10084
_cell_length_c     22.70343
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       381.80167
_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 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.50000 0.19973 1.00000
  Li3 Li 0.50000 0.50000 0.39997 1.00000
  Li4 Li 0.50000 0.50000 0.60003 1.00000
  Li5 Li 0.50000 0.50000 0.80027 1.00000
  Li6 Li 0.50000 0.00000 0.09959 1.00000
  Li7 Li 0.50000 0.00000 0.29991 1.00000
  Li8 Li 0.50000 0.00000 0.50000 1.00000
  Li9 Li 0.50000 0.00000 0.70009 1.00000
  Li10 Li 0.50000 0.00000 0.90041 1.00000
  Li11 Li 0.00000 0.50000 0.09959 1.00000
  Li12 Li 0.00000 0.50000 0.29991 1.00000
  Li13 Li 0.00000 0.50000 0.50000 1.00000
  Li14 Li 0.00000 0.50000 0.70009 1.00000
  Li15 Li 0.00000 0.50000 0.90041 1.00000
  Tl1 Tl 0.00000 0.00000 0.19987 1.00000
  Tl2 Tl 0.00000 0.00000 0.40001 1.00000
  Tl3 Tl 0.00000 0.00000 0.59999 1.00000
  Tl4 Tl 0.00000 0.00000 0.80013 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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