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La8Tl4In

Alexandria ALEX

Alex-ID: agm097908792 · Space group: Cm (#8)

Basic Information

Formula
La8Tl4In
Alex-ID
agm097908792
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
412.55
ų
Cell a
3.9725
Å
Cell b
10.9482
Å
Cell c
11.1077
Å
α angle
60.49
°
β angle
99.64
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Tl4In
La
8.00 · 61.5%
Tl
4.00 · 30.8%
In
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1040
eV/atom
Formation energy
-0.2674
eV/atom
Corrected total energy
-55.1307
eV
Raw total energy
-55.1307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5680
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_976_spg1

Decomposition

La5In3 La5Tl3 LaIn

Computed at

2025-06-16 05:56:25

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: agm097908792).

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 agm097908792
data_agm097908792
_cell_length_a     3.97250
_cell_length_b     10.94820
_cell_length_c     11.10770
_cell_angle_alpha  60.48730
_cell_angle_beta   99.63858
_cell_angle_gamma  89.98803
_cell_volume       412.54521
_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 0.29303 0.16876 0.16487 1.00000
  La2 La 0.29325 0.66642 0.16476 1.00000
  La3 La 0.19813 0.64315 0.71390 1.00000
  La4 La 0.44987 0.20591 0.58788 1.00000
  La5 La 0.46740 0.78574 0.42835 1.00000
  La6 La 0.69954 0.34599 0.30808 1.00000
  La7 La 0.66205 0.33230 0.81320 1.00000
  La8 La 0.66231 0.85453 0.81336 1.00000
  Tl1 Tl 0.17199 0.05604 0.88815 1.00000
  Tl2 Tl 0.86589 0.49938 0.00126 1.00000
  Tl3 Tl 0.97247 0.50318 0.49436 1.00000
  Tl4 Tl 0.97175 0.00242 0.49425 1.00000
  In1 In 0.79231 0.93618 0.12757 1.00000
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