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TlInH2

Alexandria ALEX

Alex-ID: agm005696609 · Space group: P-1 (#2)

Basic Information

Formula
TlInH2
Alex-ID
agm005696609
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
158.18
ų
Cell a
6.2467
Å
Cell b
3.2699
Å
Cell c
8.5346
Å
α angle
75.71
°
β angle
101.13
°
γ angle
76.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlInH2
Tl
2.00 · 25.0%
In
2.00 · 25.0%
H
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1025
eV/atom
Formation energy
0.0647
eV/atom
Corrected total energy
-22.7128
eV
Raw total energy
-22.7128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1759
eV
DOS at Fermi level
1.1041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8955_spg2

Decomposition

Tl6In In TlH3

Computed at

2023-07-10 18:52:27.060018

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: agm005696609).

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 agm005696609
data_agm005696609
_cell_length_a     6.24666
_cell_length_b     3.26991
_cell_length_c     8.53457
_cell_angle_alpha  75.71466
_cell_angle_beta   101.13111
_cell_angle_gamma  76.30902
_cell_volume       158.17512
_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 0.38394 0.43514 0.82042 1.00000
  Tl2 Tl 0.61606 0.56486 0.17958 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.50000 0.00000 0.50000 1.00000
  H1 H 0.94227 0.88710 0.84752 1.00000
  H2 H 0.05773 0.11290 0.15248 1.00000
  H3 H 0.86107 0.87178 0.90329 1.00000
  H4 H 0.13893 0.12822 0.09671 1.00000
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