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LaAl4TlH8

Alexandria ALEX

Alex-ID: agm006936730 · Space group: R3m (#160)

Basic Information

Formula
LaAl4TlH8
Alex-ID
agm006936730
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
174.75
ų
Cell a
6.6355
Å
Cell b
6.6355
Å
Cell c
6.6355
Å
α angle
53.42
°
β angle
53.42
°
γ angle
53.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAl4TlH8
La
1.00 · 7.1%
Al
4.00 · 28.6%
Tl
1.00 · 7.1%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2950
eV/atom
Formation energy
0.0180
eV/atom
Corrected total energy
-47.9419
eV
Raw total energy
-47.9419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9564
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_81_spg160

Decomposition

AlH3 LaAlH6 Tl Al

Computed at

2024-01-28 10:16:53.328433

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: agm006936730).

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 agm006936730
data_agm006936730
_cell_length_a     6.63553
_cell_length_b     6.63553
_cell_length_c     6.63553
_cell_angle_alpha  53.41605
_cell_angle_beta   53.41605
_cell_angle_gamma  53.41605
_cell_volume       174.75469
_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
  La1 La 0.00201 0.00201 0.00201 1.00000
  Al1 Al 0.31840 0.31840 0.31840 1.00000
  Al2 Al 0.00136 0.00136 0.50568 1.00000
  Al3 Al 0.50568 0.00136 0.00136 1.00000
  Al4 Al 0.00136 0.50568 0.00136 1.00000
  Tl1 Tl 0.65791 0.65791 0.65791 1.00000
  H1 H 0.74431 0.74431 0.17172 1.00000
  H2 H 0.17172 0.74431 0.74431 1.00000
  H3 H 0.74431 0.17172 0.74431 1.00000
  H4 H 0.78656 0.78656 0.78656 1.00000
  H5 H 0.26331 0.26331 0.82508 1.00000
  H6 H 0.82508 0.26331 0.26331 1.00000
  H7 H 0.26331 0.82508 0.26331 1.00000
  H8 H 0.21467 0.21467 0.21467 1.00000
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