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LiTl

Alexandria ALEX

Alex-ID: agm003200548 · Space group: Cm (#8)

Basic Information

Formula
LiTl
Alex-ID
agm003200548
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
133.30
ų
Cell a
5.7175
Å
Cell b
5.7175
Å
Cell c
7.1954
Å
α angle
72.05
°
β angle
72.05
°
γ angle
36.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTl
Li
3.00 · 50.0%
Tl
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-0.1783
eV/atom
Corrected total energy
-13.9104
eV
Raw total energy
-13.9104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1844
eV
DOS at Fermi level
1.6264
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_37_spg8

Decomposition

LiTl

Computed at

2021-12-03 02:34:19.138996

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: agm003200548).

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 agm003200548
data_agm003200548
_cell_length_a     5.71753
_cell_length_b     5.71753
_cell_length_c     7.19544
_cell_angle_alpha  72.04545
_cell_angle_beta   72.04545
_cell_angle_gamma  36.81192
_cell_volume       133.29615
_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 0.97123 0.97123 0.02144 1.00000
  Li2 Li 0.66485 0.66485 0.68991 1.00000
  Li3 Li 0.62387 0.62387 0.25155 1.00000
  Tl1 Tl 0.32138 0.32138 0.35874 1.00000
  Tl2 Tl 0.98220 0.98220 0.58813 1.00000
  Tl3 Tl 0.26981 0.26981 0.92356 1.00000
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