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Ag3SeO6

Alexandria ALEX

Alex-ID: agm005998916 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ag3SeO6
Alex-ID
agm005998916
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
299.56
ų
Cell a
5.7684
Å
Cell b
7.3126
Å
Cell c
7.3126
Å
α angle
103.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3SeO6
Ag
6.00 · 30.0%
Se
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0605
eV/atom
Formation energy
-0.6616
eV/atom
Corrected total energy
-96.8195
eV
Raw total energy
-88.3920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_474_spg36

Decomposition

Ag2SeO4 AgO5 AgO

Computed at

2023-09-19 14:39:06

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: agm005998916).

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 agm005998916
data_agm005998916
_cell_length_a     5.76835
_cell_length_b     7.31255
_cell_length_c     7.31255
_cell_angle_alpha  103.79444
_cell_angle_beta   89.99998
_cell_angle_gamma  89.99999
_cell_volume       299.55703
_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 0.48405 0.90661 0.66606 1.00000
  Ag2 Ag 0.98405 0.66606 0.90661 1.00000
  Ag3 Ag 0.49414 0.47143 0.52857 1.00000
  Ag4 Ag 0.99414 0.52857 0.47143 1.00000
  Ag5 Ag 0.98405 0.09339 0.33394 1.00000
  Ag6 Ag 0.48405 0.33394 0.09339 1.00000
  Se1 Se 0.00427 0.16245 0.83755 1.00000
  Se2 Se 0.50427 0.83755 0.16245 1.00000
  O1 O 0.24048 0.65034 0.67126 1.00000
  O2 O 0.74048 0.67126 0.65034 1.00000
  O3 O 0.14631 0.36620 0.93791 1.00000
  O4 O 0.64631 0.93791 0.36620 1.00000
  O5 O 0.01324 0.01779 0.98221 1.00000
  O6 O 0.73202 0.21484 0.78516 1.00000
  O7 O 0.23202 0.78516 0.21484 1.00000
  O8 O 0.51324 0.98221 0.01779 1.00000
  O9 O 0.14631 0.06209 0.63380 1.00000
  O10 O 0.64631 0.63380 0.06209 1.00000
  O11 O 0.24048 0.32874 0.34966 1.00000
  O12 O 0.74048 0.34966 0.32874 1.00000
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