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AgBiBr2O

Alexandria ALEX

Alex-ID: agm005014634 · Space group: Cmcm (#63)

Basic Information

Formula
AgBiBr2O
Alex-ID
agm005014634
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
247.98
ų
Cell a
3.7293
Å
Cell b
7.4025
Å
Cell c
9.2823
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgBiBr2O
Ag
2.00 · 20.0%
Bi
2.00 · 20.0%
Br
4.00 · 40.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2032
eV/atom
Formation energy
-0.7547
eV/atom
Corrected total energy
-37.6193
eV
Raw total energy
-36.2147
eV

Electronic Structure

Indirect band gap
0.7841
eV
Direct band gap
0.7841
eV
DOS at Fermi level
-0.0263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_24_spg63

Decomposition

BiBrO AgBr

Computed at

2022-07-04 22:39:34.996939

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: agm005014634).

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 agm005014634
data_agm005014634
_cell_length_a     3.72926
_cell_length_b     7.40254
_cell_length_c     9.28231
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.58940
_cell_volume       247.98459
_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 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.31272 0.62543 0.75000 1.00000
  Bi2 Bi 0.68728 0.37457 0.25000 1.00000
  Br1 Br 0.64133 0.28266 0.56036 1.00000
  Br2 Br 0.35867 0.71734 0.43964 1.00000
  Br3 Br 0.35867 0.71734 0.06036 1.00000
  Br4 Br 0.64133 0.28266 0.93964 1.00000
  O1 O 0.89520 0.79041 0.75000 1.00000
  O2 O 0.10480 0.20959 0.25000 1.00000
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