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Ag2SeO2

Alexandria ALEX

Alex-ID: agm005248223 · Space group: Fddd (#70)

Basic Information

Formula
Ag2SeO2
Alex-ID
agm005248223
Elements
3
Sites
20
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
562.73
ų
Cell a
11.7075
Å
Cell b
11.7055
Å
Cell c
7.3208
Å
α angle
71.79
°
β angle
71.76
°
γ angle
36.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2SeO2
Ag
8.00 · 40.0%
Se
4.00 · 20.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
0.5947
eV/atom
Formation energy
-0.0964
eV/atom
Corrected total energy
-78.3659
eV
Raw total energy
-72.7476
eV

Electronic Structure

Indirect band gap
0.1865
eV
Direct band gap
0.1875
eV
DOS at Fermi level
9.7401
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3964_spg70

Decomposition

Ag SeO2

Computed at

2023-05-08 08:59:50.747987

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: agm005248223).

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 agm005248223
data_agm005248223
_cell_length_a     11.70754
_cell_length_b     11.70545
_cell_length_c     7.32081
_cell_angle_alpha  71.79463
_cell_angle_beta   71.76359
_cell_angle_gamma  36.44179
_cell_volume       562.72587
_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
  Ag1 Ag 0.37270 0.37725 0.43499 1.00000
  Ag2 Ag 0.37725 0.37270 0.81506 1.00000
  Ag3 Ag 0.43499 0.81506 0.37270 1.00000
  Ag4 Ag 0.87730 0.87275 0.81501 1.00000
  Ag5 Ag 0.81506 0.43499 0.37725 1.00000
  Ag6 Ag 0.87275 0.87730 0.43494 1.00000
  Ag7 Ag 0.81501 0.43494 0.87730 1.00000
  Ag8 Ag 0.43494 0.81501 0.87275 1.00000
  Se1 Se 0.12500 0.62500 0.12500 1.00000
  Se2 Se 0.62500 0.12500 0.12500 1.00000
  Se3 Se 0.12500 0.12500 0.12500 1.00000
  Se4 Se 0.12500 0.12500 0.62500 1.00000
  O1 O 0.16741 0.66268 0.83206 1.00000
  O2 O 0.66268 0.16741 0.33784 1.00000
  O3 O 0.83206 0.33784 0.16741 1.00000
  O4 O 0.08259 0.58732 0.41794 1.00000
  O5 O 0.33784 0.83206 0.66268 1.00000
  O6 O 0.58732 0.08259 0.91216 1.00000
  O7 O 0.41794 0.91216 0.08259 1.00000
  O8 O 0.91216 0.41794 0.58732 1.00000
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