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Ag2SeO4

Alexandria ALEX

Alex-ID: agm003440293 · Space group: Fmm2 (#42)

Alexandria Database API

Basic Information

Formula
Ag2SeO4
Alex-ID
agm003440293
Elements
3
Sites
7
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
100.20
ų
Cell a
5.6991
Å
Cell b
5.6991
Å
Cell c
5.6307
Å
α angle
131.36
°
β angle
131.36
°
γ angle
72.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2SeO4
Ag
2.00 · 28.6%
Se
1.00 · 14.3%
O
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1654
eV/atom
Formation energy
-0.6712
eV/atom
Corrected total energy
-33.7244
eV
Raw total energy
-30.9152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
4.0126
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_74_spg44

Decomposition

Ag2SeO4

Computed at

2022-02-18 15:56:23.096248

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: agm003440293).

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 agm003440293
data_agm003440293
_cell_length_a     5.69914
_cell_length_b     5.69914
_cell_length_c     5.63065
_cell_angle_alpha  131.36345
_cell_angle_beta   131.36148
_cell_angle_gamma  72.19617
_cell_volume       100.20072
_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 0.69684 0.19684 0.39368 1.00000
  Ag2 Ag 0.19684 0.69684 0.39368 1.00000
  Se1 Se 0.95543 0.95547 0.91089 1.00000
  O1 O 0.92383 0.32662 0.25044 1.00000
  O2 O 0.32662 0.92379 0.25041 1.00000
  O3 O 0.17061 0.17061 0.90044 1.00000
  O4 O 0.72983 0.72983 0.90044 1.00000
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