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Li(Tl3H4)2

Alexandria ALEX

Alex-ID: agm098345826 · Space group: P1 (#1)

Basic Information

Formula
Li(Tl3H4)2
Alex-ID
agm098345826
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
262.02
ų
Cell a
7.2338
Å
Cell b
7.0436
Å
Cell c
6.9903
Å
α angle
62.33
°
β angle
59.29
°
γ angle
64.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Tl3H4)2
Li
1.00 · 6.7%
Tl
6.00 · 40.0%
H
8.00 · 53.3%

Energy & Stability

Energy above hull
0.3196
eV/atom
Formation energy
0.2209
eV/atom
Corrected total energy
-38.7165
eV
Raw total energy
-38.7165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3667
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_2367_spg1

Decomposition

TlH3 Tl LiH

Computed at

2025-04-29 18:49:23

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: agm098345826).

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 agm098345826
data_agm098345826
_cell_length_a     7.23379
_cell_length_b     7.04363
_cell_length_c     6.99027
_cell_angle_alpha  62.32511
_cell_angle_beta   59.28843
_cell_angle_gamma  64.31518
_cell_volume       262.02419
_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 0.96501 0.91557 0.90992 1.00000
  Tl1 Tl 0.56153 0.33857 0.90557 1.00000
  Tl2 Tl 0.47290 0.81236 0.98507 1.00000
  Tl3 Tl 0.93154 0.48480 0.30725 1.00000
  Tl4 Tl 0.14252 0.42542 0.70293 1.00000
  Tl5 Tl 0.36126 0.94334 0.48280 1.00000
  Tl6 Tl 0.85583 0.97242 0.41113 1.00000
  H1 H 0.43904 0.21024 0.78537 1.00000
  H2 H 0.27760 0.28729 0.22831 1.00000
  H3 H 0.80256 0.30683 0.24824 1.00000
  H4 H 0.06034 0.61717 0.92368 1.00000
  H5 H 0.35465 0.71078 0.37608 1.00000
  H6 H 0.99631 0.03375 0.59012 1.00000
  H7 H 0.11439 0.94029 0.06119 1.00000
  H8 H 0.66453 0.00117 0.08234 1.00000
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