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HEAS Data Platform · Materials Science Database

NaB4BrO6

Alexandria ALEX

Alex-ID: agm079792937 · Space group: P1 (#1)

Basic Information

Formula
NaB4BrO6
Alex-ID
agm079792937
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
215.38
ų
Cell a
6.6449
Å
Cell b
7.1366
Å
Cell c
6.5968
Å
α angle
90.88
°
β angle
60.58
°
γ angle
58.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaB4BrO6
Na
1.00 · 8.3%
B
4.00 · 33.3%
Br
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0133
eV/atom
Formation energy
-2.5826
eV/atom
Corrected total energy
-90.4416
eV
Raw total energy
-86.2278
eV

Electronic Structure

Indirect band gap
4.4209
eV
Direct band gap
4.4209
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1232
μB

Additional Information

Prototype ID

ABC4D6_128_spg1

Decomposition

NaBr B2O3

Computed at

2025-02-03 20:27:18

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: agm079792937).

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 agm079792937
data_agm079792937
_cell_length_a     6.64491
_cell_length_b     7.13663
_cell_length_c     6.59678
_cell_angle_alpha  90.88481
_cell_angle_beta   60.58231
_cell_angle_gamma  58.27330
_cell_volume       215.37839
_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 0.22154 0.78334 0.70481 1.00000
  B1 B 0.77333 0.70445 0.09189 1.00000
  B2 B 0.66255 0.73404 0.79392 1.00000
  B3 B 0.40843 0.66204 0.15835 1.00000
  B4 B 0.92545 0.74083 0.36366 1.00000
  Br1 Br 0.66214 0.26705 0.99438 1.00000
  O1 O 0.12811 0.74208 0.36589 1.00000
  O2 O 0.42864 0.73714 0.95215 1.00000
  O3 O 0.55166 0.69457 0.24844 1.00000
  O4 O 0.69983 0.76283 0.57575 1.00000
  O5 O 0.84950 0.70220 0.85261 1.00000
  O6 O 0.93882 0.71942 0.14816 1.00000
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