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Na2SnBr5

Alexandria ALEX

Alex-ID: agm005904035 · Space group: Fmmm (#69)

Basic Information

Formula
Na2SnBr5
Alex-ID
agm005904035
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
281.93
ų
Cell a
5.7439
Å
Cell b
7.3438
Å
Cell c
7.8082
Å
α angle
81.74
°
β angle
68.42
°
γ angle
67.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2SnBr5
Na
2.00 · 25.0%
Sn
1.00 · 12.5%
Br
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1381
eV/atom
Formation energy
-0.9926
eV/atom
Corrected total energy
-22.9465
eV
Raw total energy
-22.9465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_806_spg69

Decomposition

SnBr4 NaSnBr3 NaBr

Computed at

2023-08-28 21:14:31

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: agm005904035).

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 agm005904035
data_agm005904035
_cell_length_a     5.74393
_cell_length_b     7.34384
_cell_length_c     7.80820
_cell_angle_alpha  81.73622
_cell_angle_beta   68.41911
_cell_angle_gamma  66.99754
_cell_volume       281.92737
_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 0.80589 0.50000 0.88823 1.00000
  Na2 Na 0.19411 0.50000 0.11177 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.22059 0.76981 0.78902 1.00000
  Br2 Br 0.50961 0.76981 0.21098 1.00000
  Br3 Br 0.00000 0.50000 0.50000 1.00000
  Br4 Br 0.77941 0.23019 0.21098 1.00000
  Br5 Br 0.49039 0.23019 0.78902 1.00000
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