Navigation

HEAS Data Platform · Materials Science Database

CsAg(SeO4)2

Alexandria ALEX

Alex-ID: agm002231069 · Space group: C2/m (#12)

Basic Information

Formula
CsAg(SeO4)2
Alex-ID
agm002231069
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.91
ų
Cell a
5.4335
Å
Cell b
6.3226
Å
Cell c
7.9661
Å
α angle
68.13
°
β angle
70.06
°
γ angle
64.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAg(SeO4)2
Cs
1.00 · 8.3%
O
8.00 · 66.7%
Se
2.00 · 16.7%
Ag
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-1.1528
eV/atom
Corrected total energy
-64.1876
eV
Raw total energy
-58.5692
eV

Electronic Structure

Indirect band gap
0.7172
eV
Direct band gap
0.8362
eV
DOS at Fermi level
-0.2939
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D8_514_spg12

Decomposition

Ag2SeO4 Cs2Se2O7 CsO12 SeO2

Computed at

2023-03-26 13:58:47.063964

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: agm002231069).

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 agm002231069
data_agm002231069
_cell_length_a     5.43351
_cell_length_b     6.32264
_cell_length_c     7.96608
_cell_angle_alpha  68.12913
_cell_angle_beta   70.05625
_cell_angle_gamma  64.55072
_cell_volume       223.91221
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  O1 O 0.84335 0.63132 0.68202 1.00000
  O2 O 0.67201 0.58940 0.06660 1.00000
  O3 O 0.15665 0.36868 0.31798 1.00000
  O4 O 0.32799 0.41060 0.93340 1.00000
  O5 O 0.63189 0.03976 0.19374 1.00000
  O6 O 0.36811 0.96024 0.80626 1.00000
  O7 O 0.13447 0.03981 0.19376 1.00000
  O8 O 0.86553 0.96019 0.80624 1.00000
  Se1 Se 0.30708 0.23947 0.14632 1.00000
  Se2 Se 0.69292 0.76053 0.85368 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
Get direct link