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Sr(Sn3Bi)2

Alexandria ALEX

Alex-ID: agm005773286 · Space group: C2/m (#12)

Basic Information

Formula
Sr(Sn3Bi)2
Alex-ID
agm005773286
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.87
ų
Cell a
6.6572
Å
Cell b
6.7706
Å
Cell c
6.7705
Å
α angle
106.59
°
β angle
98.73
°
γ angle
98.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Sn3Bi)2
Sr
1.00 · 11.1%
Sn
6.00 · 66.7%
Bi
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-0.1508
eV/atom
Corrected total energy
-34.8254
eV
Raw total energy
-34.8254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0414
eV
DOS at Fermi level
3.0615
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3406_spg12

Decomposition

Sn SrBi2

Computed at

2023-07-09 15:50:07.560180

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: agm005773286).

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 agm005773286
data_agm005773286
_cell_length_a     6.65723
_cell_length_b     6.77056
_cell_length_c     6.77052
_cell_angle_alpha  106.59449
_cell_angle_beta   98.73016
_cell_angle_gamma  98.73020
_cell_volume       282.87024
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.20357 0.44955 0.88659 1.00000
  Sn2 Sn 0.79643 0.11341 0.55045 1.00000
  Sn3 Sn 0.79643 0.55045 0.11341 1.00000
  Sn4 Sn 0.50000 0.13762 0.86238 1.00000
  Sn5 Sn 0.20357 0.88659 0.44955 1.00000
  Sn6 Sn 0.50000 0.86238 0.13762 1.00000
  Bi1 Bi 0.73747 0.55642 0.55642 1.00000
  Bi2 Bi 0.26253 0.44358 0.44358 1.00000
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