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Tl4In3

Alexandria ALEX

Alex-ID: agm025005140 · Space group: C2/m (#12)

Basic Information

Formula
Tl4In3
Alex-ID
agm025005140
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.42
ų
Cell a
5.5380
Å
Cell b
5.5380
Å
Cell c
8.4767
Å
α angle
68.46
°
β angle
111.54
°
γ angle
119.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4In3
Tl
4.00 · 57.1%
In
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
0.0223
eV/atom
Corrected total energy
-17.6178
eV
Raw total energy
-17.6178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7989
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_48_spg139

Decomposition

Tl6In In

Computed at

2025-06-12 08:42:16

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: agm025005140).

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 agm025005140
data_agm025005140
_cell_length_a     5.53798
_cell_length_b     5.53798
_cell_length_c     8.47669
_cell_angle_alpha  68.46076
_cell_angle_beta   111.53924
_cell_angle_gamma  119.16234
_cell_volume       205.41746
_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
  Tl1 Tl 0.35772 0.64228 0.07176 1.00000
  Tl2 Tl 0.64228 0.35772 0.92824 1.00000
  Tl3 Tl 0.92511 0.07489 0.78018 1.00000
  Tl4 Tl 0.07489 0.92511 0.21982 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.78863 0.21137 0.36067 1.00000
  In3 In 0.21137 0.78863 0.63933 1.00000
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