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SnBi3H

Alexandria ALEX

Alex-ID: agm005915604 · Space group: P-1 (#2)

Basic Information

Formula
SnBi3H
Alex-ID
agm005915604
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
313.51
ų
Cell a
9.5536
Å
Cell b
9.2626
Å
Cell c
5.0807
Å
α angle
84.35
°
β angle
83.95
°
γ angle
44.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SnBi3H
Sn
2.00 · 20.0%
Bi
6.00 · 60.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1584
eV/atom
Formation energy
0.1456
eV/atom
Corrected total energy
-36.3152
eV
Raw total energy
-36.3152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1189
eV
DOS at Fermi level
1.0906
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7994_spg2

Decomposition

BiH2 Sn Bi

Computed at

2023-07-04 06:10:31.262995

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: agm005915604).

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 agm005915604
data_agm005915604
_cell_length_a     9.55363
_cell_length_b     9.26262
_cell_length_c     5.08073
_cell_angle_alpha  84.34622
_cell_angle_beta   83.95237
_cell_angle_gamma  44.55493
_cell_volume       313.50522
_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 0.91957 0.40835 0.53494 1.00000
  Sn2 Sn 0.44843 0.89169 0.51991 1.00000
  Bi1 Bi 0.25033 0.24556 0.11527 1.00000
  Bi2 Bi 0.11759 0.05435 0.93933 1.00000
  Bi3 Bi 0.39384 0.42884 0.55187 1.00000
  Bi4 Bi 0.59591 0.53858 0.19794 1.00000
  Bi5 Bi 0.97451 0.87076 0.50226 1.00000
  Bi6 Bi 0.77219 0.76145 0.85664 1.00000
  H1 H 0.42077 0.49789 0.86084 1.00000
  H2 H 0.94752 0.80164 0.19340 1.00000
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