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Ag2HSeO4

Alexandria ALEX

Alex-ID: agm004868435 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Ag2HSeO4
Alex-ID
agm004868435
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
193.35
ų
Cell a
6.3290
Å
Cell b
6.3290
Å
Cell c
7.1594
Å
α angle
124.40
°
β angle
124.40
°
γ angle
77.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2HSeO4
Ag
4.00 · 25.0%
H
2.00 · 12.5%
Se
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4883
eV/atom
Formation energy
-0.4453
eV/atom
Corrected total energy
-71.6558
eV
Raw total energy
-66.0374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6621
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_550_spg74

Decomposition

Ag2SeO3 Ag2SeO4 H2O

Computed at

2022-07-14 08:53:24.617085

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: agm004868435).

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 agm004868435
data_agm004868435
_cell_length_a     6.32902
_cell_length_b     6.32902
_cell_length_c     7.15940
_cell_angle_alpha  124.40241
_cell_angle_beta   124.40248
_cell_angle_gamma  77.00770
_cell_volume       193.34595
_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 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.00000 0.50000 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.50000 0.50000 1.00000 1.00000
  H1 H 0.00000 0.50000 0.00001 1.00000
  H2 H 1.00000 0.50000 0.49999 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
  Se2 Se 0.99999 0.00000 1.00000 1.00000
  O1 O 0.29942 0.82940 0.06466 1.00000
  O2 O 0.67060 0.20059 0.43534 1.00000
  O3 O 0.32940 0.79940 0.56466 1.00000
  O4 O 0.70060 0.17060 0.93534 1.00000
  O5 O 0.83968 0.65953 0.95240 1.00000
  O6 O 0.84046 0.66032 0.54760 1.00000
  O7 O 0.15954 0.33969 0.45240 1.00000
  O8 O 0.16032 0.34047 0.04760 1.00000
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