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Na5TlAg5

Alexandria ALEX

Alex-ID: agm003674730 · Space group: P-6m2 (#187)

Basic Information

Formula
Na5TlAg5
Alex-ID
agm003674730
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
280.32
ų
Cell a
5.6018
Å
Cell b
5.6018
Å
Cell c
10.3152
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5TlAg5
Na
5.00 · 45.5%
Tl
1.00 · 9.1%
Ag
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0689
eV/atom
Formation energy
-0.0200
eV/atom
Corrected total energy
-23.4378
eV
Raw total energy
-23.4378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_44_spg187

Decomposition

Na5Tl2 NaAg2

Computed at

2022-04-09 15:01:03.922918

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: agm003674730).

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 agm003674730
data_agm003674730
_cell_length_a     5.60176
_cell_length_b     5.60176
_cell_length_c     10.31522
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       280.32216
_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 0.66667 0.33333 0.20260 1.00000
  Na2 Na 0.66667 0.33333 0.79740 1.00000
  Na3 Na 0.33333 0.66667 0.33454 1.00000
  Na4 Na 0.33333 0.66667 0.66546 1.00000
  Na5 Na 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.33333 0.66667 0.00000 1.00000
  Ag1 Ag 0.33812 0.16906 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.27471 1.00000
  Ag3 Ag 0.83094 0.66188 0.50000 1.00000
  Ag4 Ag 0.83094 0.16906 0.50000 1.00000
  Ag5 Ag 0.00000 0.00000 0.72529 1.00000
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