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CuAg2IO4

Alexandria ALEX

Alex-ID: agm004763802 · Space group: P1 (#1)

Basic Information

Formula
CuAg2IO4
Alex-ID
agm004763802
Elements
4
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
116.46
ų
Cell a
5.3439
Å
Cell b
5.8204
Å
Cell c
5.6432
Å
α angle
126.95
°
β angle
119.65
°
γ angle
84.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAg2IO4
Cu
1.00 · 12.5%
Ag
2.00 · 25.0%
I
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1817
eV/atom
Formation energy
-0.4874
eV/atom
Corrected total energy
-35.1448
eV
Raw total energy
-32.3357
eV

Electronic Structure

Indirect band gap
0.9463
eV
Direct band gap
1.1807
eV
DOS at Fermi level
-0.0579
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_538_spg1

Decomposition

AgIO3 CuAgO2 AgI

Computed at

2023-01-28 01:25:58.272117

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: agm004763802).

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 agm004763802
data_agm004763802
_cell_length_a     5.34395
_cell_length_b     5.82039
_cell_length_c     5.64319
_cell_angle_alpha  126.95091
_cell_angle_beta   119.64716
_cell_angle_gamma  84.71636
_cell_volume       116.46198
_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 0.99168 0.55115 0.96405 1.00000
  Ag1 Ag 0.51595 0.00271 0.02938 1.00000
  Ag2 Ag 0.19700 0.23080 0.46853 1.00000
  I1 I 0.78167 0.77886 0.57019 1.00000
  O1 O 0.59767 0.50241 0.60026 1.00000
  O2 O 0.83987 0.45777 0.21979 1.00000
  O3 O 0.41533 0.77440 0.23551 1.00000
  O4 O 0.04787 0.08895 0.68638 1.00000
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