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LiTlH2

Alexandria ALEX

Alex-ID: agm073872142 · Space group: P3_1 (#144)

Basic Information

Formula
LiTlH2
Alex-ID
agm073872142
Elements
3
Sites
12
Space group
P3_1 (#144)
Crystal system
trigonal
Volume
203.56
ų
Cell a
6.3991
Å
Cell b
6.3991
Å
Cell c
5.7401
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTlH2
Li
3.00 · 25.0%
Tl
3.00 · 25.0%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2502
eV/atom
Formation energy
-0.0083
eV/atom
Corrected total energy
-32.3782
eV
Raw total energy
-32.3782
eV

Electronic Structure

Indirect band gap
0.9415
eV
Direct band gap
1.6661
eV
DOS at Fermi level
-0.0328
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8258_spg152

Decomposition

TlH3 Tl LiH

Computed at

2025-06-11 16:57:08

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: agm073872142).

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 agm073872142
data_agm073872142
_cell_length_a     6.39913
_cell_length_b     6.39913
_cell_length_c     5.74011
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       203.56014
_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
  Li1 Li 0.49652 0.28524 0.52454 1.00000
  Li2 Li 0.71476 0.21128 0.85787 1.00000
  Li3 Li 0.78872 0.50348 0.19120 1.00000
  Tl1 Tl 0.25421 0.27143 0.03569 1.00000
  Tl2 Tl 0.72857 0.98278 0.36903 1.00000
  Tl3 Tl 0.01722 0.74579 0.70236 1.00000
  H1 H 0.55349 0.14716 0.16600 1.00000
  H2 H 0.85284 0.40633 0.49933 1.00000
  H3 H 0.59367 0.44651 0.83266 1.00000
  H4 H 0.49573 0.99077 0.63384 1.00000
  H5 H 0.00923 0.50496 0.96717 1.00000
  H6 H 0.49504 0.50427 0.30051 1.00000
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