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HEAS Data Platform · Materials Science Database

TlIn2H3

Alexandria ALEX

Alex-ID: agm070952115 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
TlIn2H3
Alex-ID
agm070952115
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
502.34
ų
Cell a
7.9493
Å
Cell b
7.9493
Å
Cell c
7.9493
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlIn2H3
Tl
4.00 · 16.7%
In
8.00 · 33.3%
H
12.00 · 50.0%

Energy & Stability

Energy above hull
0.5587
eV/atom
Formation energy
0.5214
eV/atom
Corrected total energy
-57.9857
eV
Raw total energy
-57.9857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5987_spg212

Decomposition

In TlH3

Computed at

2024-10-14 12:13:10.210731

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: agm070952115).

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 agm070952115
data_agm070952115
_cell_length_a     7.94935
_cell_length_b     7.94935
_cell_length_c     7.94935
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       502.33600
_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 0.62500 0.62500 0.62500 1.00000
  Tl2 Tl 0.87500 0.37500 0.12500 1.00000
  Tl3 Tl 0.37500 0.12500 0.87500 1.00000
  Tl4 Tl 0.12500 0.87500 0.37500 1.00000
  In1 In 0.32969 0.32969 0.32969 1.00000
  In2 In 0.17031 0.67031 0.82969 1.00000
  In3 In 0.67031 0.82969 0.17031 1.00000
  In4 In 0.82969 0.17031 0.67031 1.00000
  In5 In 0.57969 0.07969 0.42031 1.00000
  In6 In 0.92031 0.92031 0.92031 1.00000
  In7 In 0.07969 0.42031 0.57969 1.00000
  In8 In 0.42031 0.57969 0.07969 1.00000
  H1 H 0.62500 0.46631 0.78369 1.00000
  H2 H 0.87500 0.53369 0.28369 1.00000
  H3 H 0.37500 0.96631 0.71631 1.00000
  H4 H 0.12500 0.03369 0.21631 1.00000
  H5 H 0.78369 0.62500 0.46631 1.00000
  H6 H 0.28369 0.87500 0.53369 1.00000
  H7 H 0.71631 0.37500 0.96631 1.00000
  H8 H 0.21631 0.12500 0.03369 1.00000
  H9 H 0.46631 0.78369 0.62500 1.00000
  H10 H 0.53369 0.28369 0.87500 1.00000
  H11 H 0.96631 0.71631 0.37500 1.00000
  H12 H 0.03369 0.21631 0.12500 1.00000
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