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Na5Tl5Ag2

Alexandria ALEX

Alex-ID: agm005653428 · Space group: R-3m (#166)

Basic Information

Formula
Na5Tl5Ag2
Alex-ID
agm005653428
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
320.54
ų
Cell a
5.2498
Å
Cell b
5.2498
Å
Cell c
13.7671
Å
α angle
79.01
°
β angle
79.01
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Tl5Ag2
Na
5.00 · 41.7%
Tl
5.00 · 41.7%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-0.0704
eV/atom
Corrected total energy
-24.9734
eV
Raw total energy
-24.9734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
4.5224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_60_spg166

Decomposition

NaTl NaTl2 NaAg2

Computed at

2023-06-20 16:48:41.829337

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: agm005653428).

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 agm005653428
data_agm005653428
_cell_length_a     5.24976
_cell_length_b     5.24976
_cell_length_c     13.76705
_cell_angle_alpha  79.00810
_cell_angle_beta   79.00810
_cell_angle_gamma  60.00630
_cell_volume       320.54441
_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 0.50000 1.00000
  Na2 Na 0.30597 0.30596 0.08230 1.00000
  Na3 Na 0.22581 0.22581 0.32262 1.00000
  Na4 Na 0.77419 0.77419 0.67738 1.00000
  Na5 Na 0.69403 0.69404 0.91770 1.00000
  Tl1 Tl 0.85480 0.85480 0.43571 1.00000
  Tl2 Tl 0.39814 0.39814 0.80531 1.00000
  Tl3 Tl 0.60186 0.60186 0.19469 1.00000
  Tl4 Tl 0.14520 0.14520 0.56429 1.00000
  Tl5 Tl 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.07268 0.07269 0.78167 1.00000
  Ag2 Ag 0.92732 0.92731 0.21833 1.00000
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