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LiAl4Tl4O12

Alexandria ALEX

Alex-ID: agm005290558 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiAl4Tl4O12
Alex-ID
agm005290558
Elements
4
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
245.14
ų
Cell a
5.2754
Å
Cell b
5.4803
Å
Cell c
8.5680
Å
α angle
82.65
°
β angle
88.03
°
γ angle
86.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAl4Tl4O12
Li
1.00 · 4.8%
Al
4.00 · 19.0%
Tl
4.00 · 19.0%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.2117
eV/atom
Formation energy
-2.1016
eV/atom
Corrected total energy
-129.9935
eV
Raw total energy
-121.5660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4424
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4D12_26_spg1

Decomposition

AlTlO2 LiAl5O8 Tl2O3 LiAlO2

Computed at

2023-05-08 15:37:57.556433

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: agm005290558).

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 agm005290558
data_agm005290558
_cell_length_a     5.27545
_cell_length_b     5.48031
_cell_length_c     8.56795
_cell_angle_alpha  82.65218
_cell_angle_beta   88.03375
_cell_angle_gamma  86.55743
_cell_volume       245.14260
_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 0.45177 0.70643 0.88823 1.00000
  Al1 Al 0.95537 0.51799 0.01394 1.00000
  Al2 Al 0.97673 0.47936 0.44915 1.00000
  Al3 Al 0.52797 0.05861 0.05548 1.00000
  Al4 Al 0.49123 0.95734 0.48293 1.00000
  Tl1 Tl 0.02003 0.98908 0.24232 1.00000
  Tl2 Tl 0.46745 0.49366 0.24276 1.00000
  Tl3 Tl 0.47642 0.38002 0.69470 1.00000
  Tl4 Tl 0.96721 0.91243 0.71264 1.00000
  O1 O 0.11468 0.55149 0.81712 1.00000
  O2 O 0.22396 0.75009 0.43284 1.00000
  O3 O 0.30505 0.79804 0.07773 1.00000
  O4 O 0.21365 0.26729 0.08235 1.00000
  O5 O 0.27286 0.26949 0.43837 1.00000
  O6 O 0.39567 0.96560 0.69753 1.00000
  O7 O 0.60896 0.03027 0.26659 1.00000
  O8 O 0.77699 0.84564 0.96557 1.00000
  O9 O 0.73313 0.68883 0.53423 1.00000
  O10 O 0.67456 0.34812 0.98054 1.00000
  O11 O 0.79885 0.19618 0.53453 1.00000
  O12 O 0.88496 0.53155 0.24045 1.00000
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