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Na2BrO6

Alexandria ALEX

Alex-ID: agm097790934 · Space group: Cm (#8)

Basic Information

Formula
Na2BrO6
Alex-ID
agm097790934
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
149.31
ų
Cell a
4.9903
Å
Cell b
5.4479
Å
Cell c
5.5356
Å
α angle
91.06
°
β angle
84.43
°
γ angle
85.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2BrO6
Na
2.00 · 22.2%
Br
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1653
eV/atom
Formation energy
-0.8987
eV/atom
Corrected total energy
-42.1488
eV
Raw total energy
-37.9351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1604
eV
DOS at Fermi level
2.8509
Total magnetisation
1.0567
μB

Additional Information

Prototype ID

AB2C6_4250_spg38

Decomposition

NaBrO3 NaBr NaO4

Computed at

2025-04-08 14:46:40

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: agm097790934).

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 agm097790934
data_agm097790934
_cell_length_a     4.99031
_cell_length_b     5.44787
_cell_length_c     5.53555
_cell_angle_alpha  91.06447
_cell_angle_beta   84.42647
_cell_angle_gamma  85.70643
_cell_volume       149.31003
_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 0.01331 0.59412 0.82218 1.00000
  Na2 Na 0.00240 0.06272 0.34469 1.00000
  Br1 Br 0.50972 0.52907 0.27832 1.00000
  O1 O 0.45203 0.59494 0.99667 1.00000
  O2 O 0.32096 0.72115 0.47256 1.00000
  O3 O 0.83453 0.56575 0.30715 1.00000
  O4 O 0.95367 0.17959 0.75624 1.00000
  O5 O 0.45309 0.24100 0.34232 1.00000
  O6 O 0.96030 0.01166 0.92987 1.00000
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