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Na2(Li3Au2)3

Alexandria ALEX

Alex-ID: agm005657163 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Na2(Li3Au2)3
Alex-ID
agm005657163
Elements
3
Sites
17
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
349.54
ų
Cell a
5.6985
Å
Cell b
5.6985
Å
Cell c
12.4290
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2(Li3Au2)3
Na
2.00 · 11.8%
Li
9.00 · 52.9%
Au
6.00 · 35.3%

Energy & Stability

Energy above hull
0.1450
eV/atom
Formation energy
-0.3016
eV/atom
Corrected total energy
-44.6546
eV
Raw total energy
-44.6546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B6C9_22_spg191

Decomposition

Na(LiAu)2 Li5Au3 Na

Computed at

2023-06-18 19:55:12.898821

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: agm005657163).

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 agm005657163
data_agm005657163
_cell_length_a     5.69852
_cell_length_b     5.69852
_cell_length_c     12.42901
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       349.53516
_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 0.00000 0.00000 0.66972 1.00000
  Na2 Na 0.00000 0.00000 0.33028 1.00000
  Li1 Li 0.50000 0.00000 0.83733 1.00000
  Li2 Li 0.00000 0.50000 0.83733 1.00000
  Li3 Li 0.50000 0.50000 0.83733 1.00000
  Li4 Li 0.50000 0.00000 0.16267 1.00000
  Li5 Li 0.00000 0.50000 0.16267 1.00000
  Li6 Li 0.50000 0.50000 0.16267 1.00000
  Li7 Li 0.50000 0.00000 0.50000 1.00000
  Li8 Li 0.00000 0.50000 0.50000 1.00000
  Li9 Li 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.33333 0.66667 0.00000 1.00000
  Au2 Au 0.66667 0.33333 0.00000 1.00000
  Au3 Au 0.33333 0.66667 0.66930 1.00000
  Au4 Au 0.66667 0.33333 0.66930 1.00000
  Au5 Au 0.66667 0.33333 0.33070 1.00000
  Au6 Au 0.33333 0.66667 0.33070 1.00000
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