Navigation

HEAS Data Platform · Materials Science Database

Na2AlTl6

Alexandria ALEX

Alex-ID: agm097917855 · Space group: P4/mmm (#123)

Basic Information

Formula
Na2AlTl6
Alex-ID
agm097917855
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
278.68
ų
Cell a
5.6254
Å
Cell b
5.6254
Å
Cell c
8.8064
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2AlTl6
Na
2.00 · 22.2%
Al
1.00 · 11.1%
Tl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1501
eV/atom
Formation energy
0.0787
eV/atom
Corrected total energy
-19.8732
eV
Raw total energy
-19.8732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

NaTl2 Tl Al

Computed at

2025-04-07 01:56:04

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: agm097917855).

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 agm097917855
data_agm097917855
_cell_length_a     5.62537
_cell_length_b     5.62537
_cell_length_c     8.80642
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.67670
_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
  Na1 Na 0.50000 0.50000 0.74801 1.00000
  Na2 Na 0.50000 0.50000 0.25199 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.68903 1.00000
  Tl2 Tl 0.00000 0.00000 0.31097 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.50000 0.00000 0.50000 1.00000
  Tl5 Tl 0.00000 0.50000 0.00000 1.00000
  Tl6 Tl 0.00000 0.50000 0.50000 1.00000
Get direct link