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Na6Tl2Au

Alexandria ALEX

Alex-ID: agm003484564 · Space group: R-3m (#166)

Basic Information

Formula
Na6Tl2Au
Alex-ID
agm003484564
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
267.40
ų
Cell a
5.4328
Å
Cell b
5.4328
Å
Cell c
10.9215
Å
α angle
75.60
°
β angle
75.60
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na6Tl2Au
Na
6.00 · 66.7%
Tl
2.00 · 22.2%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-0.1194
eV/atom
Corrected total energy
-16.9986
eV
Raw total energy
-16.9986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7922
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_102_spg166

Decomposition

Na2Tl Na2Au

Computed at

2022-02-28 16:17:48.084958

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: agm003484564).

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 agm003484564
data_agm003484564
_cell_length_a     5.43279
_cell_length_b     5.43279
_cell_length_c     10.92148
_cell_angle_alpha  75.59821
_cell_angle_beta   75.59821
_cell_angle_gamma  60.00000
_cell_volume       267.40198
_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 0.57845 0.57845 0.26465 1.00000
  Na2 Na 0.80770 0.80770 0.57691 1.00000
  Na3 Na 0.69432 0.69432 0.91704 1.00000
  Na4 Na 0.19230 0.19230 0.42309 1.00000
  Na5 Na 0.42155 0.42155 0.73535 1.00000
  Na6 Na 0.30568 0.30568 0.08296 1.00000
  Tl1 Tl 0.91067 0.91067 0.26798 1.00000
  Tl2 Tl 0.08933 0.08933 0.73202 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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