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Na3(Si2Ag)2

Alexandria ALEX

Alex-ID: agm005672124 · Space group: C2/m (#12)

Basic Information

Formula
Na3(Si2Ag)2
Alex-ID
agm005672124
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.68
ų
Cell a
4.4834
Å
Cell b
5.6449
Å
Cell c
7.8312
Å
α angle
73.04
°
β angle
73.37
°
γ angle
66.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(Si2Ag)2
Na
3.00 · 33.3%
Si
4.00 · 44.4%
Ag
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0765
eV/atom
Formation energy
0.0404
eV/atom
Corrected total energy
-30.9882
eV
Raw total energy
-30.9882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

Na3Si17 NaSi NaAg2

Computed at

2023-06-27 11:14:53.928578

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: agm005672124).

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 agm005672124
data_agm005672124
_cell_length_a     4.48339
_cell_length_b     5.64493
_cell_length_c     7.83118
_cell_angle_alpha  73.04050
_cell_angle_beta   73.36639
_cell_angle_gamma  66.60214
_cell_volume       170.67702
_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 0.30755 0.74836 0.63654 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Na3 Na 0.69245 0.25164 0.36346 1.00000
  Si1 Si 0.24977 0.41601 0.08445 1.00000
  Si2 Si 0.75023 0.58399 0.91555 1.00000
  Si3 Si 0.99770 0.35604 0.64855 1.00000
  Si4 Si 0.00230 0.64396 0.35145 1.00000
  Ag1 Ag 0.42865 0.89873 0.24397 1.00000
  Ag2 Ag 0.57135 0.10127 0.75603 1.00000
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