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Na3LiTl6

Alexandria ALEX

Alex-ID: agm006014103 · Space group: R3m (#160)

Basic Information

Formula
Na3LiTl6
Alex-ID
agm006014103
Elements
3
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
356.11
ų
Cell a
3.9529
Å
Cell b
10.2839
Å
Cell c
10.2839
Å
α angle
118.38
°
β angle
97.36
°
γ angle
97.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3LiTl6
Na
3.00 · 30.0%
Li
1.00 · 10.0%
Tl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1283
eV/atom
Formation energy
-0.0055
eV/atom
Corrected total energy
-20.1232
eV
Raw total energy
-20.1232
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_616_spg160

Decomposition

LiTl NaTl2 NaTl

Computed at

2023-09-17 08:18:57

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: agm006014103).

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 agm006014103
data_agm006014103
_cell_length_a     3.95295
_cell_length_b     10.28392
_cell_length_c     10.28392
_cell_angle_alpha  118.38378
_cell_angle_beta   97.36138
_cell_angle_gamma  97.36138
_cell_volume       356.10720
_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 0.01277 0.44886 1.00000 1.00000
  Na2 Na 0.01277 1.00000 0.44886 1.00000
  Na3 Na 0.56392 0.55114 0.55114 1.00000
  Li1 Li 0.80893 1.00000 1.00000 1.00000
  Tl1 Tl 0.67892 0.00000 0.70416 1.00000
  Tl2 Tl 0.67892 0.70416 0.00000 1.00000
  Tl3 Tl 0.37842 1.00000 0.20525 1.00000
  Tl4 Tl 0.37842 0.20525 1.00000 1.00000
  Tl5 Tl 0.17317 0.79475 0.79475 1.00000
  Tl6 Tl 0.97476 0.29584 0.29584 1.00000
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