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Li2CaTl8

Alexandria ALEX

Alex-ID: agm003519476 · Space group: C2/m (#12)

Basic Information

Formula
Li2CaTl8
Alex-ID
agm003519476
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.82
ų
Cell a
5.4794
Å
Cell b
7.9651
Å
Cell c
7.9651
Å
α angle
113.45
°
β angle
99.60
°
γ angle
99.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CaTl8
Li
2.00 · 18.2%
Ca
1.00 · 9.1%
Tl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0706
eV/atom
Formation energy
-0.0963
eV/atom
Corrected total energy
-25.8188
eV
Raw total energy
-25.8188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
5.4143
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_738_spg12

Decomposition

CaTl3 Tl LiTl

Computed at

2022-03-15 17:42:39.674559

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: agm003519476).

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 agm003519476
data_agm003519476
_cell_length_a     5.47940
_cell_length_b     7.96512
_cell_length_c     7.96512
_cell_angle_alpha  113.45058
_cell_angle_beta   99.60352
_cell_angle_gamma  99.60352
_cell_volume       303.81651
_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 0.31062 0.68938 1.00000
  Li2 Li 0.00000 0.68938 0.31062 1.00000
  Ca1 Ca 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.89682 0.92036 0.67323 1.00000
  Tl2 Tl 0.89682 0.67323 0.92036 1.00000
  Tl3 Tl 0.30849 0.60695 0.60695 1.00000
  Tl4 Tl 0.50000 0.75343 0.24657 1.00000
  Tl5 Tl 0.50000 0.24657 0.75343 1.00000
  Tl6 Tl 0.69151 0.39305 0.39305 1.00000
  Tl7 Tl 0.10318 0.32677 0.07964 1.00000
  Tl8 Tl 0.10318 0.07964 0.32677 1.00000
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