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SnH2Br

Alexandria ALEX

Alex-ID: agm005703619 · Space group: C2/m (#12)

Basic Information

Formula
SnH2Br
Alex-ID
agm005703619
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.68
ų
Cell a
3.5768
Å
Cell b
9.2686
Å
Cell c
9.7797
Å
α angle
71.62
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnH2Br
Sn
4.00 · 25.0%
H
8.00 · 50.0%
Br
4.00 · 25.0%

Energy & Stability

Energy above hull
0.3298
eV/atom
Formation energy
-0.0138
eV/atom
Corrected total energy
-48.8415
eV
Raw total energy
-48.8415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0678
eV
DOS at Fermi level
2.1741
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8781_spg12

Decomposition

Sn(H2Br)2 Sn

Computed at

2023-07-09 21:45:17.661551

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: agm005703619).

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 agm005703619
data_agm005703619
_cell_length_a     3.57682
_cell_length_b     9.26855
_cell_length_c     9.77971
_cell_angle_alpha  71.62099
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       307.67819
_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
  Sn1 Sn 0.00004 0.98463 0.29577 1.00000
  Sn2 Sn 0.50004 0.51537 0.20423 1.00000
  Sn3 Sn 0.99996 0.01537 0.70423 1.00000
  Sn4 Sn 0.49996 0.48463 0.79577 1.00000
  H1 H 0.49988 0.34366 0.71073 1.00000
  H2 H 0.99988 0.15634 0.78927 1.00000
  H3 H 0.50012 0.65634 0.28927 1.00000
  H4 H 0.00012 0.84366 0.21073 1.00000
  H5 H 0.49980 0.02717 0.61576 1.00000
  H6 H 0.99980 0.47283 0.88424 1.00000
  H7 H 0.50020 0.97283 0.38424 1.00000
  H8 H 0.00020 0.52717 0.11576 1.00000
  Br1 Br 0.50009 0.17470 0.08624 1.00000
  Br2 Br 0.00009 0.32530 0.41376 1.00000
  Br3 Br 0.49991 0.82530 0.91376 1.00000
  Br4 Br 0.99991 0.67470 0.58624 1.00000
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