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NaBrO3

Alexandria ALEX

Alex-ID: agm005266372 · Space group: P2_13 (#198)

Basic Information

Formula
NaBrO3
Alex-ID
agm005266372
Elements
3
Sites
20
Space group
P2_13 (#198)
Crystal system
cubic
Volume
372.73
ų
Cell a
7.1967
Å
Cell b
7.1967
Å
Cell c
7.1967
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaBrO3
Na
4.00 · 20.0%
Br
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
-0.9514
eV/atom
Corrected total energy
-90.4949
eV
Raw total energy
-82.0674
eV

Electronic Structure

Indirect band gap
4.6618
eV
Direct band gap
4.7088
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3045
μB

Additional Information

Prototype ID

ABC3_230_spg198

Decomposition

NaBrO3

Computed at

2023-05-08 09:43:44.978033

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: agm005266372).

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 agm005266372
data_agm005266372
_cell_length_a     7.19667
_cell_length_b     7.19667
_cell_length_c     7.19667
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       372.73053
_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
  Na1 Na 0.64009 0.14009 0.35991 1.00000
  Na2 Na 0.14009 0.35991 0.64009 1.00000
  Na3 Na 0.35991 0.64009 0.14009 1.00000
  Na4 Na 0.85991 0.85991 0.85991 1.00000
  Br1 Br 0.97239 0.47239 0.02761 1.00000
  Br2 Br 0.47239 0.02761 0.97239 1.00000
  Br3 Br 0.02761 0.97239 0.47239 1.00000
  Br4 Br 0.52761 0.52761 0.52761 1.00000
  O1 O 0.18742 0.38806 0.98519 1.00000
  O2 O 0.01481 0.68742 0.11194 1.00000
  O3 O 0.88806 0.51481 0.81258 1.00000
  O4 O 0.68742 0.11194 0.01481 1.00000
  O5 O 0.51481 0.81258 0.88806 1.00000
  O6 O 0.38806 0.98519 0.18742 1.00000
  O7 O 0.81258 0.88806 0.51481 1.00000
  O8 O 0.98519 0.18742 0.38806 1.00000
  O9 O 0.11194 0.01481 0.68742 1.00000
  O10 O 0.31258 0.61194 0.48519 1.00000
  O11 O 0.48519 0.31258 0.61194 1.00000
  O12 O 0.61194 0.48519 0.31258 1.00000
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