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NaLi5Ag3

Alexandria ALEX

Alex-ID: agm003567488 · Space group: P6_3/mcm (#193)

Basic Information

Formula
NaLi5Ag3
Alex-ID
agm003567488
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
326.26
ų
Cell a
5.7009
Å
Cell b
8.1309
Å
Cell c
8.1283
Å
α angle
120.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLi5Ag3
Na
2.00 · 11.1%
Li
10.00 · 55.6%
Ag
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
-0.1051
eV/atom
Corrected total energy
-40.7750
eV
Raw total energy
-40.7750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7311
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

Li8Ag5 Li3Ag Na

Computed at

2022-03-25 00:20:37.992548

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: agm003567488).

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 agm003567488
data_agm003567488
_cell_length_a     5.70086
_cell_length_b     8.13089
_cell_length_c     8.12834
_cell_angle_alpha  120.01035
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       326.26145
_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 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.00000 1.00000
  Li1 Li 0.00000 0.66666 0.33331 1.00000
  Li2 Li 0.50000 0.33334 0.66669 1.00000
  Li3 Li 0.00000 0.33334 0.66669 1.00000
  Li4 Li 0.50000 0.66666 0.33331 1.00000
  Li5 Li 0.75000 0.66733 0.66735 1.00000
  Li6 Li 0.75000 0.99998 0.33265 1.00000
  Li7 Li 0.75000 0.33260 0.00000 1.00000
  Li8 Li 0.25000 0.33267 0.33265 1.00000
  Li9 Li 0.25000 0.00002 0.66735 1.00000
  Li10 Li 0.25000 0.66740 1.00000 1.00000
  Ag1 Ag 0.75000 0.34805 0.34818 1.00000
  Ag2 Ag 0.75000 0.99987 0.65182 1.00000
  Ag3 Ag 0.75000 0.65179 1.00000 1.00000
  Ag4 Ag 0.25000 0.65195 0.65182 1.00000
  Ag5 Ag 0.25000 0.00013 0.34818 1.00000
  Ag6 Ag 0.25000 0.34821 0.00000 1.00000
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