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Na2LiTl6

Alexandria ALEX

Alex-ID: agm005651178 · Space group: P6/mmm (#191)

Basic Information

Formula
Na2LiTl6
Alex-ID
agm005651178
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
259.28
ų
Cell a
3.4011
Å
Cell b
9.3815
Å
Cell c
9.3815
Å
α angle
60.02
°
β angle
89.93
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2LiTl6
Na
2.00 · 22.2%
Li
1.00 · 11.1%
Tl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
-0.0490
eV/atom
Corrected total energy
-19.1903
eV
Raw total energy
-19.1903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4911
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

LiTl NaTl2 Tl

Computed at

2023-07-08 13:55:06.006354

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: agm005651178).

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 agm005651178
data_agm005651178
_cell_length_a     3.40111
_cell_length_b     9.38152
_cell_length_c     9.38153
_cell_angle_alpha  60.01774
_cell_angle_beta   89.93141
_cell_angle_gamma  89.93141
_cell_volume       259.28354
_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 0.00003 0.33329 0.33329 1.00000
  Na2 Na 0.99997 0.66671 0.66671 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.49852 0.67015 0.00001 1.00000
  Tl2 Tl 0.50148 0.99999 0.32985 1.00000
  Tl3 Tl 0.50148 0.32985 0.99999 1.00000
  Tl4 Tl 0.50000 0.67002 0.32998 1.00000
  Tl5 Tl 0.49852 0.00001 0.67015 1.00000
  Tl6 Tl 0.50000 0.32998 0.67002 1.00000
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