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AlBrO

Alexandria ALEX

Alex-ID: agm005249071 · Space group: Pca2_1 (#29)

Basic Information

Formula
AlBrO
Alex-ID
agm005249071
Elements
3
Sites
12
Space group
Pca2_1 (#29)
Crystal system
orthorhombic
Volume
267.80
ų
Cell a
5.0395
Å
Cell b
5.6626
Å
Cell c
9.3845
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlBrO
Al
4.00 · 33.3%
Br
4.00 · 33.3%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3945
eV/atom
Corrected total energy
-70.2403
eV
Raw total energy
-67.4311
eV

Electronic Structure

Indirect band gap
3.0261
eV
Direct band gap
3.0261
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_246_spg29

Decomposition

AlBrO

Computed at

2023-05-06 00:46:45.500703

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: agm005249071).

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 agm005249071
data_agm005249071
_cell_length_a     5.03952
_cell_length_b     5.66259
_cell_length_c     9.38453
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.80392
_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
  Al1 Al 0.99526 0.09242 0.08344 1.00000
  Al2 Al 0.49526 0.90758 0.91656 1.00000
  Al3 Al 0.99526 0.59242 0.91656 1.00000
  Al4 Al 0.49526 0.40758 0.08344 1.00000
  Br1 Br 0.08214 0.99874 0.31107 1.00000
  Br2 Br 0.58214 0.00126 0.68893 1.00000
  Br3 Br 0.08214 0.49874 0.68893 1.00000
  Br4 Br 0.58214 0.50126 0.31107 1.00000
  O1 O 0.15160 0.37040 0.03069 1.00000
  O2 O 0.65160 0.62960 0.96931 1.00000
  O3 O 0.15160 0.87040 0.96931 1.00000
  O4 O 0.65160 0.12960 0.03069 1.00000
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