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Sn2(BH3)3

Alexandria ALEX

Alex-ID: agm006192086 · Space group: P1 (#1)

Basic Information

Formula
Sn2(BH3)3
Alex-ID
agm006192086
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
160.13
ų
Cell a
5.0324
Å
Cell b
25.8252
Å
Cell c
14.2650
Å
α angle
170.25
°
β angle
148.80
°
γ angle
30.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sn2(BH3)3
Sn
2.00 · 14.3%
B
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1721
eV/atom
Formation energy
0.0475
eV/atom
Corrected total energy
-56.5304
eV
Raw total energy
-56.5304
eV

Electronic Structure

Indirect band gap
0.6481
eV
Direct band gap
0.8567
eV
DOS at Fermi level
-0.0835
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_1039_spg1

Decomposition

B2H5 BH9 Sn

Computed at

2024-02-01 20:51:27

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: agm006192086).

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 agm006192086
data_agm006192086
_cell_length_a     5.03245
_cell_length_b     25.82516
_cell_length_c     14.26498
_cell_angle_alpha  170.24644
_cell_angle_beta   148.79564
_cell_angle_gamma  30.84517
_cell_volume       160.13129
_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 0.83366 0.88208 0.25863 1.00000
  Sn2 Sn 0.41523 0.46827 0.53466 1.00000
  B1 B 0.25291 0.73645 0.39080 1.00000
  B2 B 0.12893 0.06149 0.03437 1.00000
  B3 B 0.88311 0.18441 0.46388 1.00000
  H1 H 0.36338 0.80199 0.46183 1.00000
  H2 H 0.11797 0.93497 0.05695 1.00000
  H3 H 0.03542 0.87337 0.72551 1.00000
  H4 H 0.15119 0.04372 0.92070 1.00000
  H5 H 0.59546 0.56915 0.23657 1.00000
  H6 H 0.53899 0.12576 0.31648 1.00000
  H7 H 0.10634 0.30798 0.81197 1.00000
  H8 H 0.83369 0.65051 0.11562 1.00000
  H9 H 0.74373 0.35986 0.67205 1.00000
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