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LiTlInCl3

Alexandria ALEX

Alex-ID: agm005029014 · Space group: C2/c (#15)

Basic Information

Formula
LiTlInCl3
Alex-ID
agm005029014
Elements
4
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
348.43
ų
Cell a
6.6607
Å
Cell b
7.3922
Å
Cell c
8.3849
Å
α angle
63.84
°
β angle
81.37
°
γ angle
70.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTlInCl3
Li
2.00 · 16.7%
Tl
2.00 · 16.7%
In
2.00 · 16.7%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0708
eV/atom
Formation energy
-1.4416
eV/atom
Corrected total energy
-38.9223
eV
Raw total energy
-38.9223
eV

Electronic Structure

Indirect band gap
2.3529
eV
Direct band gap
2.5061
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_387_spg15

Decomposition

TlCl LiCl InCl

Computed at

2022-07-06 00:03:23.287760

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: agm005029014).

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 agm005029014
data_agm005029014
_cell_length_a     6.66065
_cell_length_b     7.39219
_cell_length_c     8.38487
_cell_angle_alpha  63.84472
_cell_angle_beta   81.36886
_cell_angle_gamma  70.09564
_cell_volume       348.43325
_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 0.04861 0.90277 1.00000
  Li2 Li 0.25000 0.95139 0.09723 1.00000
  Tl1 Tl 0.25000 0.22545 0.54909 1.00000
  Tl2 Tl 0.75000 0.77455 0.45091 1.00000
  In1 In 0.25000 0.58309 0.83382 1.00000
  In2 In 0.75000 0.41691 0.16618 1.00000
  Cl1 Cl 0.49905 0.83912 0.88718 1.00000
  Cl2 Cl 0.00095 0.27369 0.88718 1.00000
  Cl3 Cl 0.75000 0.20832 0.58335 1.00000
  Cl4 Cl 0.50095 0.16088 0.11282 1.00000
  Cl5 Cl 0.99905 0.72631 0.11282 1.00000
  Cl6 Cl 0.25000 0.79168 0.41665 1.00000
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