Navigation

HEAS Data Platform · Materials Science Database

LiCa2Tl3

Alexandria ALEX

Alex-ID: agm003428126 · Space group: Fmmm (#69)

Basic Information

Formula
LiCa2Tl3
Alex-ID
agm003428126
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
327.59
ų
Cell a
6.2729
Å
Cell b
6.2729
Å
Cell c
9.5100
Å
α angle
103.05
°
β angle
103.05
°
γ angle
108.39
°

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
0.0483
eV/atom
Formation energy
-0.3171
eV/atom
Corrected total energy
-29.8392
eV
Raw total energy
-29.8392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0779
eV
DOS at Fermi level
5.9896
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_769_spg69

Decomposition

CaTl LiTl

Computed at

2022-02-13 12:24:03.124093

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: agm003428126).

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 agm003428126
data_agm003428126
_cell_length_a     6.27292
_cell_length_b     6.27292
_cell_length_c     9.51004
_cell_angle_alpha  103.04598
_cell_angle_beta   103.04598
_cell_angle_gamma  108.39443
_cell_volume       327.59495
_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 0.66664 0.66664 0.33329 1.00000
  Li2 Li 0.33336 0.33336 0.66671 1.00000
  Ca1 Ca 0.25000 0.75000 0.50000 1.00000
  Ca2 Ca 0.75583 0.75583 0.00000 1.00000
  Ca3 Ca 0.75000 0.25000 0.50000 1.00000
  Ca4 Ca 0.24417 0.24417 1.00000 1.00000
  Tl1 Tl 0.35060 0.82547 0.17607 1.00000
  Tl2 Tl 0.17453 0.64940 0.82393 1.00000
  Tl3 Tl 0.64940 0.17453 0.82393 1.00000
  Tl4 Tl 0.82547 0.35060 0.17607 1.00000
  Tl5 Tl 0.17560 0.17560 0.35119 1.00000
  Tl6 Tl 0.82440 0.82440 0.64881 1.00000
Get direct link