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Si2Ag3

Alexandria ALEX

Alex-ID: agm005407689 · Space group: R-3m (#166)

Basic Information

Formula
Si2Ag3
Alex-ID
agm005407689
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
84.01
ų
Cell a
11.2690
Å
Cell b
11.2690
Å
Cell c
11.2690
Å
α angle
15.05
°
β angle
15.05
°
γ angle
15.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2Ag3
Si
2.00 · 40.0%
Ag
3.00 · 60.0%

Energy & Stability

Energy above hull
0.2432
eV/atom
Formation energy
0.2432
eV/atom
Corrected total energy
-18.1835
eV
Raw total energy
-18.1835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2435
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_74_spg166

Decomposition

Ag Si

Computed at

2023-03-17 21:08:59.595426

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: agm005407689).

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 agm005407689
data_agm005407689
_cell_length_a     11.26905
_cell_length_b     11.26905
_cell_length_c     11.26905
_cell_angle_alpha  15.04744
_cell_angle_beta   15.04744
_cell_angle_gamma  15.04744
_cell_volume       84.01426
_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
  Si1 Si 0.39966 0.39966 0.39966 1.00000
  Si2 Si 0.60034 0.60034 0.60034 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.79754 0.79754 0.79754 1.00000
  Ag3 Ag 0.20246 0.20246 0.20246 1.00000
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