Navigation

HEAS Data Platform · Materials Science Database

AgSeO3

Alexandria ALEX

Alex-ID: agm002172243 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
AgSeO3
Alex-ID
agm002172243
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
261.56
ų
Cell a
5.3978
Å
Cell b
6.8740
Å
Cell c
7.1875
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgSeO3
O
12.00 · 60.0%
Se
4.00 · 20.0%
Ag
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1363
eV/atom
Formation energy
-0.7948
eV/atom
Corrected total energy
-100.7627
eV
Raw total energy
-92.3352
eV

Electronic Structure

Indirect band gap
0.5772
eV
Direct band gap
0.6390
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_604_spg11

Decomposition

Ag2SeO4 SeO2

Computed at

2017-04-21 18:04:10

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: agm002172243).

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 agm002172243
data_agm002172243
_cell_length_a     5.39784
_cell_length_b     6.87400
_cell_length_c     7.18750
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.25751
_cell_volume       261.55918
_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
  O1 O 0.21342 0.33434 0.48014 1.00000
  O2 O 0.73828 0.27468 0.93584 1.00000
  O3 O 0.63740 0.93409 0.25000 1.00000
  O4 O 0.88001 0.44333 0.25000 1.00000
  O5 O 0.21342 0.33434 0.01986 1.00000
  O6 O 0.11999 0.55667 0.75000 1.00000
  O7 O 0.73828 0.27468 0.56416 1.00000
  O8 O 0.26172 0.72532 0.06416 1.00000
  O9 O 0.78658 0.66566 0.98014 1.00000
  O10 O 0.78658 0.66566 0.51986 1.00000
  O11 O 0.26172 0.72532 0.43584 1.00000
  O12 O 0.36260 0.06591 0.75000 1.00000
  Se1 Se 0.48849 0.69374 0.25000 1.00000
  Se2 Se 0.51151 0.30626 0.75000 1.00000
  Se3 Se 0.00000 0.50000 0.00000 1.00000
  Se4 Se 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Ag3 Ag 0.55525 0.79602 0.75000 1.00000
  Ag4 Ag 0.44475 0.20398 0.25000 1.00000
Get direct link