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SrAlSn

Alexandria ALEX

Alex-ID: agm003602003 · Space group: Imm2 (#44)

Basic Information

Formula
SrAlSn
Alex-ID
agm003602003
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
173.02
ų
Cell a
4.6260
Å
Cell b
6.5716
Å
Cell c
6.5716
Å
α angle
75.16
°
β angle
69.39
°
γ angle
69.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAlSn
Sr
2.00 · 33.3%
Al
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.4159
eV/atom
Corrected total energy
-21.3714
eV
Raw total energy
-21.3714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2596
eV
DOS at Fermi level
0.6080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_46_spg71

Decomposition

Al SrSn

Computed at

2022-03-06 02:29:27.981392

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: agm003602003).

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 agm003602003
data_agm003602003
_cell_length_a     4.62601
_cell_length_b     6.57163
_cell_length_c     6.57163
_cell_angle_alpha  75.15537
_cell_angle_beta   69.39225
_cell_angle_gamma  69.39225
_cell_volume       173.02358
_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 0.61591 0.38409 1.00000
  Sr2 Sr 0.50000 0.16599 0.83401 1.00000
  Al1 Al 0.31867 0.99711 0.36555 1.00000
  Al2 Al 0.68133 0.63445 0.00289 1.00000
  Sn1 Sn 0.24573 0.73728 0.77126 1.00000
  Sn2 Sn 0.75427 0.22874 0.26272 1.00000
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