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Li5(TlIn2)2

Alexandria ALEX

Alex-ID: agm005672990 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Li5(TlIn2)2
Alex-ID
agm005672990
Elements
3
Sites
22
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
466.78
ų
Cell a
3.2700
Å
Cell b
7.7865
Å
Cell c
18.3325
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5(TlIn2)2
Li
10.00 · 45.5%
Tl
4.00 · 18.2%
In
8.00 · 36.4%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
-0.2043
eV/atom
Corrected total energy
-55.2548
eV
Raw total energy
-55.2548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3161
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_764_spg55

Decomposition

LiTl Tl LiIn

Computed at

2023-06-22 02:25:11.319232

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: agm005672990).

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 agm005672990
data_agm005672990
_cell_length_a     3.26997
_cell_length_b     7.78652
_cell_length_c     18.33249
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       466.77578
_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 0.50000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.28245 0.19099 1.00000
  Li4 Li 0.00000 0.71755 0.80901 1.00000
  Li5 Li 0.00000 0.78245 0.30901 1.00000
  Li6 Li 0.00000 0.21755 0.69099 1.00000
  Li7 Li 0.00000 0.37719 0.42852 1.00000
  Li8 Li 0.00000 0.62281 0.57148 1.00000
  Li9 Li 0.00000 0.87719 0.07148 1.00000
  Li10 Li 0.00000 0.12281 0.92852 1.00000
  Tl1 Tl 0.50000 0.46419 0.29934 1.00000
  Tl2 Tl 0.50000 0.53581 0.70066 1.00000
  Tl3 Tl 0.50000 0.96419 0.20066 1.00000
  Tl4 Tl 0.50000 0.03581 0.79934 1.00000
  In1 In 0.50000 0.29673 0.55617 1.00000
  In2 In 0.50000 0.70327 0.44383 1.00000
  In3 In 0.50000 0.79673 0.94383 1.00000
  In4 In 0.50000 0.20327 0.05617 1.00000
  In5 In 0.50000 0.41423 0.86535 1.00000
  In6 In 0.50000 0.58577 0.13465 1.00000
  In7 In 0.50000 0.91423 0.63465 1.00000
  In8 In 0.50000 0.08577 0.36535 1.00000
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