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La2Tl2In

Alexandria ALEX

Alex-ID: agm003396321 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Tl2In
Alex-ID
agm003396321
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.87
ų
Cell a
5.0652
Å
Cell b
6.4561
Å
Cell c
10.6106
Å
α angle
91.83
°
β angle
76.19
°
γ angle
66.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tl2In
La
4.00 · 40.0%
Tl
4.00 · 40.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-0.4091
eV/atom
Corrected total energy
-38.8048
eV
Raw total energy
-38.8047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
5.8589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_228_spg12

Decomposition

La3Tl5 La3In5 LaTl

Computed at

2022-02-10 22:43:04.868762

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: agm003396321).

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 agm003396321
data_agm003396321
_cell_length_a     5.06518
_cell_length_b     6.45609
_cell_length_c     10.61060
_cell_angle_alpha  91.83014
_cell_angle_beta   76.19105
_cell_angle_gamma  66.90360
_cell_volume       306.86620
_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 0.70799 0.23654 0.34748 1.00000
  La2 La 0.89346 0.27969 0.93339 1.00000
  La3 La 0.29201 0.76346 0.65252 1.00000
  La4 La 0.10654 0.72031 0.06661 1.00000
  Tl1 Tl 0.08220 0.27647 0.55914 1.00000
  Tl2 Tl 0.65014 0.83082 0.86890 1.00000
  Tl3 Tl 0.91780 0.72353 0.44086 1.00000
  Tl4 Tl 0.34986 0.16918 0.13110 1.00000
  In1 In 0.53090 0.22292 0.71527 1.00000
  In2 In 0.46910 0.77708 0.28473 1.00000
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