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Tl3(InH4)2

Alexandria ALEX

Alex-ID: agm006354740 · Space group: R-3m (#166)

Basic Information

Formula
Tl3(InH4)2
Alex-ID
agm006354740
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
218.31
ų
Cell a
7.6489
Å
Cell b
7.6489
Å
Cell c
7.6489
Å
α angle
46.93
°
β angle
46.93
°
γ angle
46.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3(InH4)2
Tl
3.00 · 23.1%
In
2.00 · 15.4%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2591
eV/atom
Formation energy
0.2131
eV/atom
Corrected total energy
-35.7859
eV
Raw total energy
-35.7859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0930
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_159_spg166

Decomposition

Tl6In In TlH3

Computed at

2024-08-14 08:49:17.644154

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: agm006354740).

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 agm006354740
data_agm006354740
_cell_length_a     7.64892
_cell_length_b     7.64892
_cell_length_c     7.64892
_cell_angle_alpha  46.93490
_cell_angle_beta   46.93490
_cell_angle_gamma  46.93490
_cell_volume       218.30831
_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 0.00000 0.00000 1.00000
  Tl2 Tl 0.80758 0.80758 0.80758 1.00000
  Tl3 Tl 0.19242 0.19242 0.19242 1.00000
  In1 In 0.59715 0.59715 0.59715 1.00000
  In2 In 0.40285 0.40285 0.40285 1.00000
  H1 H 0.68545 0.68545 0.68545 1.00000
  H2 H 0.31455 0.31455 0.31455 1.00000
  H3 H 0.72994 0.72994 0.24355 1.00000
  H4 H 0.72994 0.24355 0.72994 1.00000
  H5 H 0.24355 0.72994 0.72994 1.00000
  H6 H 0.27006 0.75645 0.27006 1.00000
  H7 H 0.27006 0.27006 0.75645 1.00000
  H8 H 0.75645 0.27006 0.27006 1.00000
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