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Na7Br3O2

Alexandria ALEX

Alex-ID: agm002170004 · Space group: I4/mmm (#139)

Basic Information

Formula
Na7Br3O2
Alex-ID
agm002170004
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
254.61
ų
Cell a
4.5796
Å
Cell b
4.5796
Å
Cell c
12.5647
Å
α angle
100.51
°
β angle
100.51
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na7Br3O2
Na
7.00 · 58.3%
O
2.00 · 16.7%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-1.5235
eV/atom
Corrected total energy
-42.4501
eV
Raw total energy
-41.0455
eV

Electronic Structure

Indirect band gap
1.9254
eV
Direct band gap
1.9254
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C7_1_spg139

Decomposition

Na3BrO NaBr

Computed at

2018-06-14 16:31:03

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: agm002170004).

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 agm002170004
data_agm002170004
_cell_length_a     4.57963
_cell_length_b     4.57963
_cell_length_c     12.56475
_cell_angle_alpha  100.50596
_cell_angle_beta   100.50596
_cell_angle_gamma  90.00628
_cell_volume       254.60754
_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 0.59548 0.09539 0.19073 1.00000
  Na2 Na 0.09539 0.59548 0.19073 1.00000
  Na3 Na 0.40452 0.90461 0.80927 1.00000
  Na4 Na 0.90461 0.40452 0.80927 1.00000
  Na5 Na 0.18999 0.18999 0.37920 1.00000
  Na6 Na 0.81001 0.81001 0.62080 1.00000
  Na7 Na 0.00000 0.00000 0.00000 1.00000
  O1 O 0.90449 0.90449 0.80916 1.00000
  O2 O 0.09551 0.09551 0.19084 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.68861 0.68861 0.37719 1.00000
  Br3 Br 0.31139 0.31139 0.62281 1.00000
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