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Tl3In4

Alexandria ALEX

Alex-ID: agm007946232 · Space group: Immm (#71)

Basic Information

Formula
Tl3In4
Alex-ID
agm007946232
Elements
2
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
203.13
ų
Cell a
11.6795
Å
Cell b
11.6795
Å
Cell c
11.6795
Å
α angle
163.44
°
β angle
153.42
°
γ angle
31.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3In4
Tl
3.00 · 42.9%
In
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
0.0337
eV/atom
Corrected total energy
-17.9417
eV
Raw total energy
-17.9417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_10_spg166

Decomposition

Tl6In In

Computed at

2025-04-18 02:52:03

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: agm007946232).

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 agm007946232
data_agm007946232
_cell_length_a     11.67950
_cell_length_b     11.67950
_cell_length_c     11.67950
_cell_angle_alpha  163.43510
_cell_angle_beta   153.41937
_cell_angle_gamma  31.48215
_cell_volume       203.12638
_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 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.70881 0.70881 0.00000 1.00000
  Tl3 Tl 0.29119 0.29119 0.00000 1.00000
  In1 In 0.56995 0.06995 0.50000 1.00000
  In2 In 0.43005 0.93005 0.50000 1.00000
  In3 In 0.14270 0.14270 0.00000 1.00000
  In4 In 0.85730 0.85730 0.00000 1.00000
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