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HEAS Data Platform · Materials Science Database

Li5TlO4

Alexandria ALEX

Alex-ID: agm003272002 · Space group: P4_2/nmc (#137)

Alexandria Database API

Basic Information

Formula
Li5TlO4
Alex-ID
agm003272002
Elements
3
Sites
80
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
861.81
ų
Cell a
4.7874
Å
Cell b
13.4171
Å
Cell c
13.4171
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5TlO4
Tl
8.00 · 10.0%
O
32.00 · 40.0%
Li
40.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8641
eV/atom
Corrected total energy
-403.2702
eV
Raw total energy
-380.7969
eV

Electronic Structure

Indirect band gap
1.6615
eV
Direct band gap
1.6615
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_26_spg137

Decomposition

Li5TlO4

Computed at

2021-02-20 16:47:14

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: agm003272002).

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 agm003272002
data_agm003272002
_cell_length_a     4.78736
_cell_length_b     13.41710
_cell_length_c     13.41710
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       861.81282
_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 0.03758 0.77246 0.00000 1.00000
  Tl2 Tl 0.03758 0.22754 0.00000 1.00000
  Tl3 Tl 0.53758 0.50000 0.27246 1.00000
  Tl4 Tl 0.53758 0.50000 0.72754 1.00000
  Tl5 Tl 0.46242 0.72754 0.50000 1.00000
  Tl6 Tl 0.46242 0.27246 0.50000 1.00000
  Tl7 Tl 0.96242 0.00000 0.77246 1.00000
  Tl8 Tl 0.96242 0.00000 0.22754 1.00000
  O1 O 0.83827 0.38390 0.00000 1.00000
  O2 O 0.83827 0.61610 0.00000 1.00000
  O3 O 0.33827 0.50000 0.88390 1.00000
  O4 O 0.33827 0.50000 0.11610 1.00000
  O5 O 0.66173 0.11610 0.50000 1.00000
  O6 O 0.66173 0.88390 0.50000 1.00000
  O7 O 0.16173 0.00000 0.38390 1.00000
  O8 O 0.16173 0.00000 0.61610 1.00000
  O9 O 0.72711 0.88538 0.00000 1.00000
  O10 O 0.72711 0.11462 0.00000 1.00000
  O11 O 0.22711 0.50000 0.38538 1.00000
  O12 O 0.22711 0.50000 0.61462 1.00000
  O13 O 0.77289 0.61462 0.50000 1.00000
  O14 O 0.77289 0.38538 0.50000 1.00000
  O15 O 0.27289 0.00000 0.88538 1.00000
  O16 O 0.27289 0.00000 0.11462 1.00000
  O17 O 0.22091 0.76002 0.36459 1.00000
  O18 O 0.22091 0.23998 0.63541 1.00000
  O19 O 0.72091 0.13541 0.26002 1.00000
  O20 O 0.72091 0.86459 0.73998 1.00000
  O21 O 0.27909 0.73998 0.86459 1.00000
  O22 O 0.27909 0.26002 0.13541 1.00000
  O23 O 0.77909 0.36459 0.76002 1.00000
  O24 O 0.77909 0.63541 0.23998 1.00000
  O25 O 0.27909 0.73998 0.13541 1.00000
  O26 O 0.27909 0.26002 0.86459 1.00000
  O27 O 0.77909 0.36459 0.23998 1.00000
  O28 O 0.77909 0.63541 0.76002 1.00000
  O29 O 0.22091 0.76002 0.63541 1.00000
  O30 O 0.22091 0.23998 0.36459 1.00000
  O31 O 0.72091 0.13541 0.73998 1.00000
  O32 O 0.72091 0.86459 0.26002 1.00000
  Li1 Li 0.00000 0.23811 0.76189 1.00000
  Li2 Li 0.00000 0.76189 0.23811 1.00000
  Li3 Li 0.50000 0.73811 0.73811 1.00000
  Li4 Li 0.50000 0.26189 0.26189 1.00000
  Li5 Li 0.50000 0.26189 0.73811 1.00000
  Li6 Li 0.50000 0.73811 0.26189 1.00000
  Li7 Li 0.00000 0.76189 0.76189 1.00000
  Li8 Li 0.00000 0.23811 0.23811 1.00000
  Li9 Li 0.09505 0.50000 0.00000 1.00000
  Li10 Li 0.59505 0.50000 0.00000 1.00000
  Li11 Li 0.40495 0.00000 0.50000 1.00000
  Li12 Li 0.90495 0.00000 0.50000 1.00000
  Li13 Li 0.50000 0.00000 0.00000 1.00000
  Li14 Li 0.00000 0.50000 0.50000 1.00000
  Li15 Li 0.00000 0.00000 0.00000 1.00000
  Li16 Li 0.50000 0.50000 0.50000 1.00000
  Li17 Li 0.06456 0.39148 0.86000 1.00000
  Li18 Li 0.06456 0.60852 0.14000 1.00000
  Li19 Li 0.56456 0.64000 0.89148 1.00000
  Li20 Li 0.56456 0.36000 0.10852 1.00000
  Li21 Li 0.43544 0.10852 0.36000 1.00000
  Li22 Li 0.43544 0.89148 0.64000 1.00000
  Li23 Li 0.93544 0.86000 0.39148 1.00000
  Li24 Li 0.93544 0.14000 0.60852 1.00000
  Li25 Li 0.43544 0.10852 0.64000 1.00000
  Li26 Li 0.43544 0.89148 0.36000 1.00000
  Li27 Li 0.93544 0.86000 0.60852 1.00000
  Li28 Li 0.93544 0.14000 0.39148 1.00000
  Li29 Li 0.06456 0.39148 0.14000 1.00000
  Li30 Li 0.06456 0.60852 0.86000 1.00000
  Li31 Li 0.56456 0.64000 0.10852 1.00000
  Li32 Li 0.56456 0.36000 0.89148 1.00000
  Li33 Li 0.00000 0.62958 0.37042 1.00000
  Li34 Li 0.00000 0.37042 0.62958 1.00000
  Li35 Li 0.50000 0.12958 0.12958 1.00000
  Li36 Li 0.50000 0.87042 0.87042 1.00000
  Li37 Li 0.50000 0.87042 0.12958 1.00000
  Li38 Li 0.50000 0.12958 0.87042 1.00000
  Li39 Li 0.00000 0.37042 0.37042 1.00000
  Li40 Li 0.00000 0.62958 0.62958 1.00000
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