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SrAgO2

Alexandria ALEX

Alex-ID: agm002170482 · Space group: Cmcm (#63)

Basic Information

Formula
SrAgO2
Alex-ID
agm002170482
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
133.03
ų
Cell a
3.6121
Å
Cell b
4.3148
Å
Cell c
8.7244
Å
α angle
90.00
°
β angle
101.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAgO2
Sr
2.00 · 25.0%
O
4.00 · 50.0%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
-1.7753
eV/atom
Corrected total energy
-43.1170
eV
Raw total energy
-40.3079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3929
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_183_spg63

Decomposition

SrAgO2

Computed at

2018-05-30 23:48:45

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: agm002170482).

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 agm002170482
data_agm002170482
_cell_length_a     3.61210
_cell_length_b     4.31476
_cell_length_c     8.72438
_cell_angle_alpha  90.00000
_cell_angle_beta   101.94399
_cell_angle_gamma  90.00000
_cell_volume       133.02858
_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
  Sr1 Sr 0.32874 0.75000 0.65749 1.00000
  Sr2 Sr 0.67126 0.25000 0.34251 1.00000
  O1 O 0.18625 0.75000 0.37234 1.00000
  O2 O 0.93615 0.75000 0.87235 1.00000
  O3 O 0.81375 0.25000 0.62766 1.00000
  O4 O 0.06385 0.25000 0.12765 1.00000
  Ag1 Ag 0.06292 0.75000 0.12576 1.00000
  Ag2 Ag 0.93708 0.25000 0.87424 1.00000
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