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Ag2AsBrO3

Alexandria ALEX

Alex-ID: agm004760587 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ag2AsBrO3
Alex-ID
agm004760587
Elements
4
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
243.45
ų
Cell a
8.1722
Å
Cell b
8.1722
Å
Cell c
8.1722
Å
α angle
44.46
°
β angle
44.46
°
γ angle
44.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2AsBrO3
Ag
4.00 · 28.6%
As
2.00 · 14.3%
Br
2.00 · 14.3%
O
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1906
eV/atom
Formation energy
-0.8163
eV/atom
Corrected total energy
-65.2275
eV
Raw total energy
-61.0138
eV

Electronic Structure

Indirect band gap
0.0330
eV
Direct band gap
0.0330
eV
DOS at Fermi level
2.2271
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D3_146_spg166

Decomposition

AgAsO3 AgBr

Computed at

2022-07-01 13:21:46.194000

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: agm004760587).

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 agm004760587
data_agm004760587
_cell_length_a     8.17225
_cell_length_b     8.17225
_cell_length_c     8.17225
_cell_angle_alpha  44.46237
_cell_angle_beta   44.46237
_cell_angle_gamma  44.46237
_cell_volume       243.44598
_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 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.00000 0.00000 1.00000
  Ag3 Ag 0.00000 0.50000 0.00000 1.00000
  Ag4 Ag 0.00000 0.00000 0.50000 1.00000
  As1 As 0.41213 0.41213 0.41213 1.00000
  As2 As 0.58787 0.58787 0.58787 1.00000
  Br1 Br 0.69597 0.69597 0.69597 1.00000
  Br2 Br 0.30403 0.30403 0.30403 1.00000
  O1 O 0.25734 0.72452 0.72452 1.00000
  O2 O 0.72452 0.25734 0.72452 1.00000
  O3 O 0.72452 0.72452 0.25734 1.00000
  O4 O 0.74266 0.27548 0.27548 1.00000
  O5 O 0.27548 0.74266 0.27548 1.00000
  O6 O 0.27548 0.27548 0.74266 1.00000
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