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LiCaTl

Alexandria ALEX

Alex-ID: agm003604263 · Space group: Imm2 (#44)

Basic Information

Formula
LiCaTl
Alex-ID
agm003604263
Elements
3
Sites
9
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
244.05
ų
Cell a
4.8886
Å
Cell b
7.0119
Å
Cell c
8.3039
Å
α angle
114.97
°
β angle
107.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCaTl
Li
3.00 · 33.3%
Ca
3.00 · 33.3%
Tl
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1082
eV/atom
Formation energy
-0.2124
eV/atom
Corrected total energy
-20.7583
eV
Raw total energy
-20.7583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
6.1483
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_768_spg44

Decomposition

LiCa4Tl3 LiCa6Tl5 Li13Tl3

Computed at

2022-03-07 09:14:20.886860

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: agm003604263).

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 agm003604263
data_agm003604263
_cell_length_a     4.88860
_cell_length_b     7.01194
_cell_length_c     8.30391
_cell_angle_alpha  114.97400
_cell_angle_beta   107.11890
_cell_angle_gamma  90.00000
_cell_volume       244.04915
_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 0.48291 1.00000 1.00000
  Li2 Li 0.84040 0.28147 0.68081 1.00000
  Li3 Li 0.15960 0.60066 0.31919 1.00000
  Ca1 Ca 0.64237 0.26535 0.28473 1.00000
  Ca2 Ca 0.35763 0.98062 0.71527 1.00000
  Ca3 Ca 1.00000 0.78162 1.00000 1.00000
  Tl1 Tl 1.00000 0.24589 1.00000 1.00000
  Tl2 Tl 0.31093 0.46059 0.62186 1.00000
  Tl3 Tl 0.68907 0.83873 0.37814 1.00000
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