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LiCa2Tl3

Alexandria ALEX

Alex-ID: agm032844899 · Space group: P6_3/mmc (#194)

Basic Information

Formula
LiCa2Tl3
Alex-ID
agm032844899
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
332.00
ų
Cell a
6.3329
Å
Cell b
6.3329
Å
Cell c
9.5589
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCa2Tl3
Li
2.00 · 16.7%
Ca
4.00 · 33.3%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0753
eV/atom
Formation energy
-0.2901
eV/atom
Corrected total energy
-29.5151
eV
Raw total energy
-29.5151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
5.1037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2240_spg63

Decomposition

CaTl LiTl

Computed at

2025-04-14 02:39:23

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: agm032844899).

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 agm032844899
data_agm032844899
_cell_length_a     6.33289
_cell_length_b     6.33289
_cell_length_c     9.55886
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       332.00153
_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 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.66667 0.33333 0.44150 1.00000
  Ca2 Ca 0.33333 0.66667 0.55850 1.00000
  Ca3 Ca 0.33333 0.66667 0.94150 1.00000
  Ca4 Ca 0.66667 0.33333 0.05850 1.00000
  Tl1 Tl 0.16632 0.33264 0.25000 1.00000
  Tl2 Tl 0.33264 0.16632 0.75000 1.00000
  Tl3 Tl 0.83368 0.66736 0.75000 1.00000
  Tl4 Tl 0.16632 0.83368 0.25000 1.00000
  Tl5 Tl 0.83368 0.16632 0.75000 1.00000
  Tl6 Tl 0.66736 0.83368 0.25000 1.00000
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