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Ag5SeO8

Alexandria ALEX

Alex-ID: agm003680902 · Space group: I-4 (#82)

Basic Information

Formula
Ag5SeO8
Alex-ID
agm003680902
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
229.45
ų
Cell a
6.8648
Å
Cell b
6.8648
Å
Cell c
6.8648
Å
α angle
101.14
°
β angle
127.85
°
γ angle
101.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5SeO8
Ag
5.00 · 35.7%
Se
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1757
eV/atom
Formation energy
-0.4659
eV/atom
Corrected total energy
-63.9358
eV
Raw total energy
-58.3174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7349
Total magnetisation
1.3245
μB

Additional Information

Prototype ID

AB5C8_88_spg82

Decomposition

Ag2SeO4 AgO5 AgO

Computed at

2022-04-10 14:24:09.684457

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: agm003680902).

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 agm003680902
data_agm003680902
_cell_length_a     6.86485
_cell_length_b     6.86485
_cell_length_c     6.86485
_cell_angle_alpha  101.13854
_cell_angle_beta   127.85288
_cell_angle_gamma  101.13854
_cell_volume       229.44652
_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 0.06309 0.47558 0.08900 1.00000
  Ag2 Ag 0.91100 0.97409 0.38658 1.00000
  Ag3 Ag 0.61342 0.52442 0.58751 1.00000
  Ag4 Ag 0.50000 0.00000 0.50000 1.00000
  Ag5 Ag 0.41249 0.02591 0.93691 1.00000
  Se1 Se 0.25000 0.50000 0.75000 1.00000
  O1 O 0.07999 0.64652 0.75884 1.00000
  O2 O 0.24116 0.32115 0.88768 1.00000
  O3 O 0.65639 0.12101 0.35499 1.00000
  O4 O 0.64501 0.30141 0.76603 1.00000
  O5 O 0.46462 0.69859 0.34361 1.00000
  O6 O 0.56653 0.67885 0.92001 1.00000
  O7 O 0.11232 0.35348 0.43347 1.00000
  O8 O 0.23397 0.87899 0.53538 1.00000
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