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Ag8SeO4

Alexandria ALEX

Alex-ID: agm097575124 · Space group: P1 (#1)

Basic Information

Formula
Ag8SeO4
Alex-ID
agm097575124
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
220.91
ų
Cell a
3.3719
Å
Cell b
9.0024
Å
Cell c
8.5293
Å
α angle
64.25
°
β angle
73.29
°
γ angle
75.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag8SeO4
Ag
8.00 · 61.5%
Se
1.00 · 7.7%
O
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2285
eV/atom
Formation energy
-0.2222
eV/atom
Corrected total energy
-49.0219
eV
Raw total energy
-46.2128
eV

Electronic Structure

Indirect band gap
0.1334
eV
Direct band gap
0.2698
eV
DOS at Fermi level
2.5323
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1664_spg8

Decomposition

Ag2O Ag2SeO3 Ag

Computed at

2025-06-22 11:29:00

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: agm097575124).

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 agm097575124
data_agm097575124
_cell_length_a     3.37195
_cell_length_b     9.00236
_cell_length_c     8.52926
_cell_angle_alpha  64.24741
_cell_angle_beta   73.28616
_cell_angle_gamma  75.40269
_cell_volume       220.90631
_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 0.27852 0.05692 0.29395 1.00000
  Ag2 Ag 0.25672 0.71837 0.07097 1.00000
  Ag3 Ag 0.97962 0.66430 0.78578 1.00000
  Ag4 Ag 0.30887 0.32528 0.65043 1.00000
  Ag5 Ag 0.61951 0.67028 0.45126 1.00000
  Ag6 Ag 0.61330 0.33133 0.28215 1.00000
  Ag7 Ag 0.49524 0.33220 0.95434 1.00000
  Ag8 Ag 0.58508 0.02209 0.59801 1.00000
  Se1 Se 0.70698 0.07133 0.87706 1.00000
  O1 O 0.36955 0.94702 0.07400 1.00000
  O2 O 0.06489 0.51438 0.05169 1.00000
  O3 O 0.24928 0.53749 0.40311 1.00000
  O4 O 0.97243 0.80901 0.50726 1.00000
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