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SnBH

Alexandria ALEX

Alex-ID: agm003069983 · Space group: Pnma (#62)

Basic Information

Formula
SnBH
Alex-ID
agm003069983
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
176.99
ų
Cell a
7.1049
Å
Cell b
3.1320
Å
Cell c
7.9537
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnBH
H
4.00 · 33.3%
B
4.00 · 33.3%
Sn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.5656
eV/atom
Formation energy
0.4600
eV/atom
Corrected total energy
-50.1602
eV
Raw total energy
-50.1602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0225
eV
DOS at Fermi level
2.7610
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2044_spg62

Decomposition

B9H11 Sn B

Computed at

2023-03-25 23:08:12.613727

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: agm003069983).

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 agm003069983
data_agm003069983
_cell_length_a     7.10494
_cell_length_b     3.13204
_cell_length_c     7.95370
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       176.99308
_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
  H1 H 0.50768 0.25000 0.12990 1.00000
  H2 H 0.99232 0.75000 0.62990 1.00000
  H3 H 0.49232 0.75000 0.87010 1.00000
  H4 H 0.00768 0.25000 0.37010 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  B2 B 0.50000 0.50000 0.50000 1.00000
  B3 B 0.50000 0.00000 0.50000 1.00000
  B4 B 0.00000 0.50000 0.00000 1.00000
  Sn1 Sn 0.25516 0.25000 0.24632 1.00000
  Sn2 Sn 0.24484 0.75000 0.74632 1.00000
  Sn3 Sn 0.74484 0.75000 0.75368 1.00000
  Sn4 Sn 0.75516 0.25000 0.25368 1.00000
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