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Na6SnBr8

Alexandria ALEX

Alex-ID: agm005995702 · Space group: Fm-3m (#225)

Basic Information

Formula
Na6SnBr8
Alex-ID
agm005995702
Elements
3
Sites
15
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
447.51
ų
Cell a
8.5857
Å
Cell b
8.5857
Å
Cell c
8.5857
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na6SnBr8
Na
6.00 · 40.0%
Sn
1.00 · 6.7%
Br
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-1.4018
eV/atom
Corrected total energy
-46.3270
eV
Raw total energy
-46.3270
eV

Electronic Structure

Indirect band gap
3.1444
eV
Direct band gap
3.2891
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_4_spg225

Decomposition

NaSnBr3 NaBr

Computed at

2023-08-31 07:55:27.785636

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: agm005995702).

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 agm005995702
data_agm005995702
_cell_length_a     8.58567
_cell_length_b     8.58567
_cell_length_c     8.58567
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       447.51451
_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 0.00000 0.50000 0.50000 1.00000
  Na2 Na 0.50000 0.00000 0.00000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Na4 Na 0.00000 0.00000 0.50000 1.00000
  Na5 Na 0.00000 0.50000 0.00000 1.00000
  Na6 Na 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.75000 0.75000 0.75000 1.00000
  Br2 Br 0.25000 0.25000 0.25000 1.00000
  Br3 Br 0.75283 0.24717 0.24717 1.00000
  Br4 Br 0.24717 0.75283 0.75283 1.00000
  Br5 Br 0.24717 0.24717 0.75283 1.00000
  Br6 Br 0.75283 0.75283 0.24717 1.00000
  Br7 Br 0.75283 0.24717 0.75283 1.00000
  Br8 Br 0.24717 0.75283 0.24717 1.00000
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