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Na(LiAg3)2

Alexandria ALEX

Alex-ID: agm005691678 · Space group: C2/c (#15)

Basic Information

Formula
Na(LiAg3)2
Alex-ID
agm005691678
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
327.34
ų
Cell a
4.9377
Å
Cell b
8.4378
Å
Cell c
8.4378
Å
α angle
70.34
°
β angle
82.98
°
γ angle
82.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(LiAg3)2
Na
2.00 · 11.1%
Li
4.00 · 22.2%
Ag
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0612
eV/atom
Formation energy
-0.0769
eV/atom
Corrected total energy
-45.8920
eV
Raw total energy
-45.8920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
4.2528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_645_spg15

Decomposition

Li3Ag8 LiAg NaAg2

Computed at

2023-07-08 12:40:26.020839

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: agm005691678).

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 agm005691678
data_agm005691678
_cell_length_a     4.93774
_cell_length_b     8.43784
_cell_length_c     8.43784
_cell_angle_alpha  70.34231
_cell_angle_beta   82.98089
_cell_angle_gamma  82.98076
_cell_volume       327.34397
_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 0.25000 0.11620 0.88380 1.00000
  Na2 Na 0.75000 0.88380 0.11620 1.00000
  Li1 Li 0.40368 0.53424 0.78643 1.00000
  Li2 Li 0.09632 0.21357 0.46576 1.00000
  Li3 Li 0.59632 0.46576 0.21357 1.00000
  Li4 Li 0.90368 0.78643 0.53424 1.00000
  Ag1 Ag 0.46512 0.67488 0.43682 1.00000
  Ag2 Ag 0.03488 0.56318 0.32512 1.00000
  Ag3 Ag 0.53488 0.32512 0.56318 1.00000
  Ag4 Ag 0.96512 0.43682 0.67488 1.00000
  Ag5 Ag 0.65163 0.11390 0.35544 1.00000
  Ag6 Ag 0.84837 0.64456 0.88610 1.00000
  Ag7 Ag 0.34837 0.88610 0.64456 1.00000
  Ag8 Ag 0.15163 0.35544 0.11390 1.00000
  Ag9 Ag 0.29937 0.73073 0.00601 1.00000
  Ag10 Ag 0.20063 0.99399 0.26927 1.00000
  Ag11 Ag 0.70063 0.26927 0.99399 1.00000
  Ag12 Ag 0.79937 0.00601 0.73073 1.00000
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