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Ag2IrO4

Alexandria ALEX

Alex-ID: agm005909321 · Space group: C2/m (#12)

Basic Information

Formula
Ag2IrO4
Alex-ID
agm005909321
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
93.22
ų
Cell a
3.1337
Å
Cell b
5.1441
Å
Cell c
6.4440
Å
α angle
111.60
°
β angle
104.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2IrO4
Ag
2.00 · 28.6%
Ir
1.00 · 14.3%
O
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-0.7919
eV/atom
Corrected total energy
-39.9397
eV
Raw total energy
-37.1305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1444_spg12

Decomposition

Ag2Ir2O7 Ag2O

Computed at

2023-10-14 06:25:34

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: agm005909321).

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 agm005909321
data_agm005909321
_cell_length_a     3.13367
_cell_length_b     5.14409
_cell_length_c     6.44401
_cell_angle_alpha  111.60212
_cell_angle_beta   104.07230
_cell_angle_gamma  90.00001
_cell_volume       93.21967
_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 0.30508 0.33977 0.61016 1.00000
  Ag2 Ag 0.69492 0.66023 0.38984 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  O1 O 0.14540 0.96882 0.29080 1.00000
  O2 O 0.85460 0.03118 0.70920 1.00000
  O3 O 0.45046 0.73689 0.90092 1.00000
  O4 O 0.54954 0.26311 0.09908 1.00000
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