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LaTl2

Alexandria ALEX

Alex-ID: agm005448128 · Space group: C2/m (#12)

Basic Information

Formula
LaTl2
Alex-ID
agm005448128
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.20
ų
Cell a
5.7263
Å
Cell b
5.7263
Å
Cell c
6.8294
Å
α angle
84.97
°
β angle
84.97
°
γ angle
54.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTl2
La
2.00 · 33.3%
Tl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-0.3433
eV/atom
Corrected total energy
-21.3797
eV
Raw total energy
-21.3797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0397
eV
DOS at Fermi level
3.4452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_48_spg8

Decomposition

La3Tl5 LaTl3

Computed at

2023-03-21 10:27:12.884699

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: agm005448128).

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 agm005448128
data_agm005448128
_cell_length_a     5.72627
_cell_length_b     5.72627
_cell_length_c     6.82945
_cell_angle_alpha  84.97177
_cell_angle_beta   84.97177
_cell_angle_gamma  54.84766
_cell_volume       182.20287
_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
  La1 La 0.97454 0.97454 0.00189 1.00000
  La2 La 0.30323 0.30323 0.44256 1.00000
  Tl1 Tl 0.63889 0.63889 0.72222 1.00000
  Tl2 Tl 0.63889 0.63889 0.22223 1.00000
  Tl3 Tl 0.97978 0.97978 0.50992 1.00000
  Tl4 Tl 0.29800 0.29800 0.93451 1.00000
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