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Na2Li2Ag

Alexandria ALEX

Alex-ID: agm002929633 · Space group: I4/mmm (#139)

Basic Information

Formula
Na2Li2Ag
Alex-ID
agm002929633
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
129.37
ų
Cell a
3.7520
Å
Cell b
3.7520
Å
Cell c
9.5647
Å
α angle
78.69
°
β angle
78.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Li2Ag
Na
2.00 · 40.0%
Ag
1.00 · 20.0%
Li
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2365
eV/atom
Formation energy
0.1294
eV/atom
Corrected total energy
-8.6701
eV
Raw total energy
-8.6701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Li8Ag5 Li3Ag Na

Computed at

2017-06-14 18:05:23

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: agm002929633).

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 agm002929633
data_agm002929633
_cell_length_a     3.75203
_cell_length_b     3.75203
_cell_length_c     9.56472
_cell_angle_alpha  78.68874
_cell_angle_beta   78.68874
_cell_angle_gamma  90.00000
_cell_volume       129.36571
_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 0.40516 0.40516 0.18968 1.00000
  Na2 Na 0.59484 0.59484 0.81032 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.75000 0.25000 0.50000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
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