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Tl3In5

Alexandria ALEX

Alex-ID: agm009283040 · Space group: Immm (#71)

Basic Information

Formula
Tl3In5
Alex-ID
agm009283040
Elements
2
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
230.60
ų
Cell a
9.1527
Å
Cell b
9.1527
Å
Cell c
9.1527
Å
α angle
146.93
°
β angle
146.40
°
γ angle
47.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3In5
Tl
3.00 · 37.5%
In
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0478
eV/atom
Formation energy
0.0455
eV/atom
Corrected total energy
-20.5832
eV
Raw total energy
-20.5832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0310
eV
DOS at Fermi level
2.9155
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_39_spg71

Decomposition

Tl6In In

Computed at

2024-05-14 06:01:28.903484

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: agm009283040).

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 agm009283040
data_agm009283040
_cell_length_a     9.15266
_cell_length_b     9.15266
_cell_length_c     9.15266
_cell_angle_alpha  146.93324
_cell_angle_beta   146.39517
_cell_angle_gamma  47.86266
_cell_volume       230.60309
_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 0.62782 0.62782 0.00000 1.00000
  Tl2 Tl 0.37218 0.37218 0.00000 1.00000
  Tl3 Tl 0.50000 0.00000 0.50000 1.00000
  In1 In 0.74991 0.24991 0.50000 1.00000
  In2 In 0.25009 0.75009 0.50000 1.00000
  In3 In 0.12972 0.12972 0.00000 1.00000
  In4 In 0.00000 0.50000 0.50000 1.00000
  In5 In 0.87028 0.87028 0.00000 1.00000
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