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Na2Sn5Br12

Alexandria ALEX

Alex-ID: agm003368622 · Space group: C2/m (#12)

Basic Information

Formula
Na2Sn5Br12
Alex-ID
agm003368622
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
658.22
ų
Cell a
8.0520
Å
Cell b
9.3140
Å
Cell c
10.1723
Å
α angle
105.20
°
β angle
90.00
°
γ angle
115.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Sn5Br12
Na
2.00 · 10.5%
Sn
5.00 · 26.3%
Br
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-0.8870
eV/atom
Corrected total energy
-59.5798
eV
Raw total energy
-59.5798
eV

Electronic Structure

Indirect band gap
1.9597
eV
Direct band gap
2.1000
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

NaSnBr3 SnBr2

Computed at

2022-02-07 04:50:51.264656

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: agm003368622).

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 agm003368622
data_agm003368622
_cell_length_a     8.05200
_cell_length_b     9.31400
_cell_length_c     10.17233
_cell_angle_alpha  105.19839
_cell_angle_beta   90.00000
_cell_angle_gamma  115.61060
_cell_volume       658.22196
_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 0.77133 0.00000 0.00000 1.00000
  Na2 Na 0.22867 0.00000 0.00000 1.00000
  Sn1 Sn 0.31723 0.63446 0.68521 1.00000
  Sn2 Sn 0.32809 0.65619 0.22821 1.00000
  Sn3 Sn 0.00000 0.00000 0.50000 1.00000
  Sn4 Sn 0.67191 0.34381 0.77179 1.00000
  Sn5 Sn 0.68277 0.36554 0.31479 1.00000
  Br1 Br 0.97631 0.95262 0.20577 1.00000
  Br2 Br 0.07359 0.63500 0.88090 1.00000
  Br3 Br 0.56141 0.63500 0.88090 1.00000
  Br4 Br 0.12252 0.72276 0.44552 1.00000
  Br5 Br 0.60025 0.72276 0.44552 1.00000
  Br6 Br 0.49594 0.99189 0.79238 1.00000
  Br7 Br 0.50406 0.00811 0.20762 1.00000
  Br8 Br 0.87748 0.27724 0.55448 1.00000
  Br9 Br 0.39975 0.27724 0.55448 1.00000
  Br10 Br 0.92641 0.36500 0.11910 1.00000
  Br11 Br 0.43859 0.36500 0.11910 1.00000
  Br12 Br 0.02369 0.04738 0.79423 1.00000
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