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Sr2(SnBi)3

Alexandria ALEX

Alex-ID: agm009558253 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Sr2(SnBi)3
Alex-ID
agm009558253
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
248.81
ų
Cell a
4.9012
Å
Cell b
5.1608
Å
Cell c
9.8366
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2(SnBi)3
Sr
2.00 · 25.0%
Sn
3.00 · 37.5%
Bi
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
-0.4086
eV/atom
Corrected total energy
-30.2993
eV
Raw total energy
-30.2993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2893
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_18_spg47

Decomposition

Sr2Bi3 Sn

Computed at

2024-05-10 16:21:40.104190

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: agm009558253).

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 agm009558253
data_agm009558253
_cell_length_a     4.90116
_cell_length_b     5.16077
_cell_length_c     9.83664
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.80555
_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 0.50000 0.50000 0.75042 1.00000
  Sr2 Sr 0.50000 0.50000 0.24958 1.00000
  Sn1 Sn 0.00000 0.00000 0.76258 1.00000
  Sn2 Sn 0.00000 0.00000 0.23742 1.00000
  Sn3 Sn 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.00000 1.00000
  Bi3 Bi 0.00000 0.50000 0.50000 1.00000
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