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Tl7In

Alexandria ALEX

Alex-ID: agm005547862 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl7In
Alex-ID
agm005547862
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
244.27
ų
Cell a
5.4898
Å
Cell b
5.4898
Å
Cell c
8.9865
Å
α angle
107.79
°
β angle
107.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl7In
Tl
7.00 · 87.5%
In
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
0.0170
eV/atom
Corrected total energy
-19.1976
eV
Raw total energy
-19.1976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
3.7387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_57_spg139

Decomposition

Tl6In Tl

Computed at

2023-05-29 10:30:50.918299

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: agm005547862).

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 agm005547862
data_agm005547862
_cell_length_a     5.48983
_cell_length_b     5.48983
_cell_length_c     8.98652
_cell_angle_alpha  107.78512
_cell_angle_beta   107.78512
_cell_angle_gamma  90.00001
_cell_volume       244.26586
_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 0.88025 0.38025 0.76050 1.00000
  Tl2 Tl 0.74968 0.74968 0.49935 1.00000
  Tl3 Tl 0.61975 0.11975 0.23950 1.00000
  Tl4 Tl 0.50000 0.50000 0.00000 1.00000
  Tl5 Tl 0.38025 0.88025 0.76050 1.00000
  Tl6 Tl 0.25032 0.25032 0.50065 1.00000
  Tl7 Tl 0.11975 0.61975 0.23950 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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