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SiAgO3

Alexandria ALEX

Alex-ID: agm002172276 · Space group: Pmma (#51)

Basic Information

Formula
SiAgO3
Alex-ID
agm002172276
Elements
3
Sites
10
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
146.50
ų
Cell a
2.9594
Å
Cell b
5.2277
Å
Cell c
9.4695
Å
α angle
89.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiAgO3
Si
2.00 · 20.0%
O
6.00 · 60.0%
Ag
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2017
eV/atom
Formation energy
-1.9365
eV/atom
Corrected total energy
-65.6623
eV
Raw total energy
-61.4486
eV

Electronic Structure

Indirect band gap
0.0195
eV
Direct band gap
0.2999
eV
DOS at Fermi level
0.3660
Total magnetisation
2.0001
μB

Additional Information

Prototype ID

ABC3_165_spg51

Decomposition

AgO SiO2

Computed at

2018-06-08 11:52:04

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: agm002172276).

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 agm002172276
data_agm002172276
_cell_length_a     2.95945
_cell_length_b     5.22767
_cell_length_c     9.46952
_cell_angle_alpha  89.99429
_cell_angle_beta   89.99959
_cell_angle_gamma  90.00318
_cell_volume       146.50321
_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 0.48693 0.38591 0.75171 1.00000
  Si2 Si 0.48687 0.60572 0.25172 1.00000
  O1 O 0.48693 0.21987 0.60556 1.00000
  O2 O 0.48687 0.22128 0.89839 1.00000
  O3 O 0.98685 0.44602 0.25155 1.00000
  O4 O 0.98694 0.54558 0.75147 1.00000
  O5 O 0.48694 0.77059 0.39827 1.00000
  O6 O 0.48684 0.77179 0.10555 1.00000
  Ag1 Ag 0.98686 0.99652 0.00200 1.00000
  Ag2 Ag 0.98695 0.99531 0.50187 1.00000
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