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AgBrO2

Alexandria ALEX

Alex-ID: agm005237372 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
AgBrO2
Alex-ID
agm005237372
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
166.61
ų
Cell a
3.5953
Å
Cell b
4.2145
Å
Cell c
11.0492
Å
α angle
84.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgBrO2
Ag
2.00 · 25.0%
Br
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
-0.4537
eV/atom
Corrected total energy
-32.5108
eV
Raw total energy
-29.7016
eV

Electronic Structure

Indirect band gap
0.0450
eV
Direct band gap
0.2118
eV
DOS at Fermi level
0.8588
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_817_spg11

Decomposition

AgBrO2

Computed at

2022-12-12 09:35:23.628838

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: agm005237372).

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 agm005237372
data_agm005237372
_cell_length_a     3.59533
_cell_length_b     4.21454
_cell_length_c     11.04920
_cell_angle_alpha  84.35405
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.61292
_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 0.75000 0.85252 0.90578 1.00000
  Ag2 Ag 0.25000 0.14748 0.09422 1.00000
  Br1 Br 0.75000 0.63547 0.15988 1.00000
  Br2 Br 0.25000 0.36453 0.84012 1.00000
  O1 O 0.75000 0.19782 0.52562 1.00000
  O2 O 0.25000 0.07168 0.41981 1.00000
  O3 O 0.75000 0.92832 0.58019 1.00000
  O4 O 0.25000 0.80218 0.47438 1.00000
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