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LiTlIn3

Alexandria ALEX

Alex-ID: agm005759880 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
LiTlIn3
Alex-ID
agm005759880
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
278.91
ų
Cell a
5.9186
Å
Cell b
8.5130
Å
Cell c
6.9829
Å
α angle
127.56
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTlIn3
Li
2.00 · 20.0%
Tl
2.00 · 20.0%
In
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1607
eV/atom
Formation energy
0.0492
eV/atom
Corrected total energy
-24.6861
eV
Raw total energy
-24.6861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0171
eV
DOS at Fermi level
4.6845
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5793_spg63

Decomposition

Tl6In In LiIn

Computed at

2023-07-04 14:18:32.884916

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: agm005759880).

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 agm005759880
data_agm005759880
_cell_length_a     5.91857
_cell_length_b     8.51300
_cell_length_c     6.98292
_cell_angle_alpha  127.55760
_cell_angle_beta   90.00004
_cell_angle_gamma  89.99995
_cell_volume       278.91252
_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 0.75000 0.23275 0.46551 1.00000
  Li2 Li 0.25000 0.76725 0.53449 1.00000
  Tl1 Tl 0.75000 0.54042 0.08085 1.00000
  Tl2 Tl 0.25000 0.45958 0.91915 1.00000
  In1 In 0.75000 0.60844 0.59410 1.00000
  In2 In 0.75000 0.98566 0.59410 1.00000
  In3 In 0.25000 0.01434 0.40590 1.00000
  In4 In 0.25000 0.39156 0.40590 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
  In6 In 0.50000 0.00000 0.00000 1.00000
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