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AuBrO

Alexandria ALEX

Alex-ID: agm002115757 · Space group: P1 (#1)

Basic Information

Formula
AuBrO
Alex-ID
agm002115757
Elements
3
Sites
3
Space group
P1 (#1)
Crystal system
triclinic
Volume
78.53
ų
Cell a
3.8282
Å
Cell b
4.3573
Å
Cell c
5.2960
Å
α angle
68.19
°
β angle
88.44
°
γ angle
73.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AuBrO
Au
1.00 · 33.3%
Br
1.00 · 33.3%
O
1.00 · 33.3%

Energy & Stability

Energy above hull
0.3585
eV/atom
Formation energy
0.0527
eV/atom
Corrected total energy
-9.7504
eV
Raw total energy
-9.0481
eV

Electronic Structure

Indirect band gap
0.7234
eV
Direct band gap
1.1317
eV
DOS at Fermi level
-0.0239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5768_spg1

Decomposition

AuBr3 Au2O3

Computed at

2021-11-12 12:42:17.175952

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: agm002115757).

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 agm002115757
data_agm002115757
_cell_length_a     3.82823
_cell_length_b     4.35733
_cell_length_c     5.29601
_cell_angle_alpha  68.19038
_cell_angle_beta   88.44087
_cell_angle_gamma  73.92299
_cell_volume       78.52706
_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
  Au1 Au 0.82776 0.26932 0.23052 1.00000
  Br1 Br 0.88844 0.45536 0.74881 1.00000
  O1 O 0.78539 0.12110 0.64363 1.00000
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