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NaBr

Alexandria ALEX

Alex-ID: agm073465375 · Space group: R3m (#160)

Basic Information

Formula
NaBr
Alex-ID
agm073465375
Elements
2
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
166.80
ų
Cell a
11.1983
Å
Cell b
11.1983
Å
Cell c
11.1983
Å
α angle
21.60
°
β angle
21.60
°
γ angle
21.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaBr
Na
3.00 · 50.0%
Br
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
-1.5368
eV/atom
Corrected total energy
-18.1967
eV
Raw total energy
-18.1967
eV

Electronic Structure

Indirect band gap
3.8730
eV
Direct band gap
3.9103
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_529_spg160

Decomposition

NaBr

Computed at

2025-04-14 11:55:46

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: agm073465375).

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 agm073465375
data_agm073465375
_cell_length_a     11.19834
_cell_length_b     11.19834
_cell_length_c     11.19834
_cell_angle_alpha  21.60281
_cell_angle_beta   21.60281
_cell_angle_gamma  21.60281
_cell_volume       166.80186
_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 0.56349 0.56349 0.56349 1.00000
  Na2 Na 0.67822 0.67822 0.67822 1.00000
  Na3 Na 0.12248 0.12248 0.12248 1.00000
  Br1 Br 0.28559 0.28559 0.28559 1.00000
  Br2 Br 0.40159 0.40159 0.40159 1.00000
  Br3 Br 0.84322 0.84322 0.84322 1.00000
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