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Sr3AlSn

Alexandria ALEX

Alex-ID: agm003731258 · Space group: Imma (#74)

Basic Information

Formula
Sr3AlSn
Alex-ID
agm003731258
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
383.82
ų
Cell a
8.1106
Å
Cell b
8.1106
Å
Cell c
8.1106
Å
α angle
94.81
°
β angle
110.62
°
γ angle
124.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3AlSn
Sr
6.00 · 60.0%
Al
2.00 · 20.0%
Sn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2455
eV/atom
Formation energy
-0.2142
eV/atom
Corrected total energy
-27.7753
eV
Raw total energy
-27.7753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
6.5646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_3856_spg12

Decomposition

Sr7Al10 Sr2Sn Sr

Computed at

2022-04-15 10:34:59.492925

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: agm003731258).

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 agm003731258
data_agm003731258
_cell_length_a     8.11059
_cell_length_b     8.11059
_cell_length_c     8.11059
_cell_angle_alpha  94.80532
_cell_angle_beta   110.62236
_cell_angle_gamma  124.33446
_cell_volume       383.81776
_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 0.98098 0.23189 0.74984 1.00000
  Sr2 Sr 0.98098 0.73114 0.24909 1.00000
  Sr3 Sr 0.48205 0.73189 0.75091 1.00000
  Sr4 Sr 0.99702 0.23248 0.26454 1.00000
  Sr5 Sr 0.48205 0.23114 0.25016 1.00000
  Sr6 Sr 0.96794 0.73248 0.73546 1.00000
  Al1 Al 0.64819 0.23138 0.91681 1.00000
  Al2 Al 0.31457 0.73138 0.08319 1.00000
  Sn1 Sn 0.60070 0.73139 0.36930 1.00000
  Sn2 Sn 0.36209 0.23139 0.63070 1.00000
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