Sn(H2Br)2

Alexandria ALEX

Alex-ID: agm073372011 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Sn(H2Br)2

Alex-ID

agm073372011

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

435.32

Å³

Cell a

4.2623

Cell b

9.7979

Cell c

11.2951

α angle

109.47

β angle

101.20

γ angle

89.76

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sn(H2Br)2

3.00 · 14.3%

12.00 · 57.1%

6.00 · 28.6%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.3927

eV/atom

Corrected total energy

-69.1699

Raw total energy

-69.1699

Electronic Structure

Indirect band gap

2.4185

Direct band gap

2.5785

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4_5986_spg1

Decomposition

Sn(H2Br)2

Computed at

2025-01-12 15:30:33

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: agm073372011).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm073372011
data_agm073372011
_cell_length_a     4.26228
_cell_length_b     9.79793
_cell_length_c     11.29509
_cell_angle_alpha  109.46969
_cell_angle_beta   101.20229
_cell_angle_gamma  89.76231
_cell_volume       435.31629
_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 0.57496 0.58596 0.21461 1.00000
  Sn2 Sn 0.66324 0.45285 0.56152 1.00000
  Sn3 Sn 0.13549 0.00672 0.53398 1.00000
  H1 H 0.31529 0.00238 0.86819 1.00000
  H2 H 0.43444 0.76885 0.99974 1.00000
  H3 H 0.49584 0.22661 0.09458 1.00000
  H4 H 0.97347 0.06568 0.10252 1.00000
  H5 H 0.77629 0.18986 0.81758 1.00000
  H6 H 0.78018 0.74588 0.81563 1.00000
  H7 H 0.28217 0.92450 0.82544 1.00000
  H8 H 0.35294 0.82511 0.04485 1.00000
  H9 H 0.33259 0.24853 0.07090 1.00000
  H10 H 0.85853 0.01260 0.04771 1.00000
  H11 H 0.77192 0.10822 0.79568 1.00000
  H12 H 0.82674 0.69619 0.85376 1.00000
  Br1 Br 0.57887 0.15583 0.42124 1.00000
  Br2 Br 0.90276 0.48900 0.02238 1.00000
  Br3 Br 0.22798 0.39721 0.71382 1.00000
  Br4 Br 0.65723 0.81396 0.56280 1.00000
  Br5 Br 0.01807 0.83798 0.27829 1.00000
  Br6 Br 0.04100 0.44609 0.35479 1.00000

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