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InSiAg

Alexandria ALEX

Alex-ID: agm003145437 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
InSiAg
Alex-ID
agm003145437
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.14
ų
Cell a
7.3832
Å
Cell b
5.7900
Å
Cell c
3.0138
Å
α angle
89.89
°
β angle
78.22
°
γ angle
80.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InSiAg
Si
2.00 · 33.3%
Ag
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2619
eV/atom
Formation energy
0.2496
eV/atom
Corrected total energy
-20.5901
eV
Raw total energy
-20.5901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
1.9673
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2597_spg1

Decomposition

In2Ag5 In Si

Computed at

2015-05-02 06:12:51

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: agm003145437).

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 agm003145437
data_agm003145437
_cell_length_a     7.38322
_cell_length_b     5.79003
_cell_length_c     3.01383
_cell_angle_alpha  89.88728
_cell_angle_beta   78.22307
_cell_angle_gamma  80.00628
_cell_volume       124.13751
_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 0.27326 0.52823 0.31245 1.00000
  Si2 Si 0.08379 0.32316 0.90768 1.00000
  Ag1 Ag 0.32703 0.00383 0.28535 1.00000
  Ag2 Ag 0.02951 0.84730 0.93504 1.00000
  In1 In 0.67858 0.42540 0.10910 1.00000
  In2 In 0.67826 0.92548 0.60978 1.00000
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