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Pm2Si(AgO3)2

Alexandria ALEX

Alex-ID: agm004580676 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Si(AgO3)2
Alex-ID
agm004580676
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.72
ų
Cell a
5.8740
Å
Cell b
5.8740
Å
Cell c
6.2311
Å
α angle
86.95
°
β angle
86.95
°
γ angle
121.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Si(AgO3)2
Pm
2.00 · 18.2%
Si
1.00 · 9.1%
Ag
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2855
eV/atom
Formation energy
-2.5170
eV/atom
Corrected total energy
-78.0632
eV
Raw total energy
-73.8495
eV

Electronic Structure

Indirect band gap
1.9780
eV
Direct band gap
2.3116
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_708_spg12

Decomposition

Ag2O Pm2SiO5

Computed at

2022-06-24 20:06:20.838721

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: agm004580676).

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 agm004580676
data_agm004580676
_cell_length_a     5.87405
_cell_length_b     5.87405
_cell_length_c     6.23112
_cell_angle_alpha  86.95083
_cell_angle_beta   86.95083
_cell_angle_gamma  121.25278
_cell_volume       182.71772
_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
  Pm1 Pm 0.33713 0.66287 0.50000 1.00000
  Pm2 Pm 0.66287 0.33713 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.85729 0.14271 0.00000 1.00000
  Ag2 Ag 0.14271 0.85729 0.00000 1.00000
  O1 O 0.71565 0.71565 0.64239 1.00000
  O2 O 0.97019 0.24457 0.66725 1.00000
  O3 O 0.28435 0.28435 0.35761 1.00000
  O4 O 0.24457 0.97019 0.66725 1.00000
  O5 O 0.02981 0.75543 0.33275 1.00000
  O6 O 0.75543 0.02981 0.33275 1.00000
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