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CuAg2(SeO3)2

Alexandria ALEX

Alex-ID: agm004576897 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CuAg2(SeO3)2
Alex-ID
agm004576897
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.47
ų
Cell a
5.3227
Å
Cell b
6.6900
Å
Cell c
8.5906
Å
α angle
133.75
°
β angle
90.00
°
γ angle
113.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAg2(SeO3)2
Cu
1.00 · 9.1%
Ag
2.00 · 18.2%
Se
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-0.9128
eV/atom
Corrected total energy
-56.6337
eV
Raw total energy
-52.4200
eV

Electronic Structure

Indirect band gap
0.5035
eV
Direct band gap
0.5804
eV
DOS at Fermi level
-0.0945
Total magnetisation
1.0044
μB

Additional Information

Prototype ID

AB2C2D6_710_spg12

Decomposition

Ag2SeO3 CuSeO3

Computed at

2022-06-24 13:41:34.907994

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: agm004576897).

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 agm004576897
data_agm004576897
_cell_length_a     5.32269
_cell_length_b     6.69001
_cell_length_c     8.59057
_cell_angle_alpha  133.74528
_cell_angle_beta   90.00000
_cell_angle_gamma  113.44128
_cell_volume       184.46607
_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
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.67156 0.34312 0.04812 1.00000
  Ag2 Ag 0.32844 0.65688 0.95188 1.00000
  Se1 Se 0.92973 0.85946 0.66484 1.00000
  Se2 Se 0.07027 0.14054 0.33516 1.00000
  O1 O 0.74453 0.48906 0.37402 1.00000
  O2 O 0.20425 0.90545 0.28599 1.00000
  O3 O 0.29880 0.09455 0.71401 1.00000
  O4 O 0.79575 0.09455 0.71401 1.00000
  O5 O 0.70120 0.90545 0.28599 1.00000
  O6 O 0.25547 0.51094 0.62598 1.00000
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