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ReAgO2

Alexandria ALEX

Alex-ID: agm005237230 · Space group: I4_1/amd (#141)

Basic Information

Formula
ReAgO2
Alex-ID
agm005237230
Elements
3
Sites
16
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
216.33
ų
Cell a
7.3016
Å
Cell b
7.3016
Å
Cell c
7.3016
Å
α angle
131.09
°
β angle
131.09
°
γ angle
71.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ReAgO2
Re
4.00 · 25.0%
Ag
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.9311
eV/atom
Formation energy
-0.4908
eV/atom
Corrected total energy
-108.7152
eV
Raw total energy
-103.0969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6469
Total magnetisation
3.9919
μB

Additional Information

Prototype ID

ABC2_6870_spg141

Decomposition

Re Ag ReO3

Computed at

2023-05-07 08:10:09.898639

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: agm005237230).

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 agm005237230
data_agm005237230
_cell_length_a     7.30156
_cell_length_b     7.30156
_cell_length_c     7.30156
_cell_angle_alpha  131.09081
_cell_angle_beta   131.09081
_cell_angle_gamma  71.66885
_cell_volume       216.32948
_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
  Re1 Re 0.87500 0.62500 0.75000 1.00000
  Re2 Re 0.87500 0.12500 0.25000 1.00000
  Re3 Re 0.37500 0.12500 0.25000 1.00000
  Re4 Re 0.87500 0.12500 0.75000 1.00000
  Ag1 Ag 0.37500 0.12500 0.75000 1.00000
  Ag2 Ag 0.37500 0.62500 0.25000 1.00000
  Ag3 Ag 0.87500 0.62500 0.25000 1.00000
  Ag4 Ag 0.37500 0.62500 0.75000 1.00000
  O1 O 0.73337 0.42841 0.30496 1.00000
  O2 O 0.12345 0.42841 0.69504 1.00000
  O3 O 0.17841 0.37345 0.19504 1.00000
  O4 O 0.01663 0.82159 0.19504 1.00000
  O5 O 0.17841 0.98337 0.80496 1.00000
  O6 O 0.62655 0.82159 0.80496 1.00000
  O7 O 0.57159 0.87655 0.30496 1.00000
  O8 O 0.57159 0.26663 0.69504 1.00000
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