Navigation

HEAS Data Platform · Materials Science Database

Sr3Al3Sn8

Alexandria ALEX

Alex-ID: agm005689175 · Space group: Immm (#71)

Basic Information

Formula
Sr3Al3Sn8
Alex-ID
agm005689175
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
392.16
ų
Cell a
5.3061
Å
Cell b
9.1865
Å
Cell c
9.1865
Å
α angle
70.20
°
β angle
72.60
°
γ angle
72.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Al3Sn8
Sr
3.00 · 21.4%
Al
3.00 · 21.4%
Sn
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0990
eV/atom
Formation energy
-0.2426
eV/atom
Corrected total energy
-51.7238
eV
Raw total energy
-51.7238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Sr3Sn5 SrSn3 Al

Computed at

2023-06-29 09:57:10.819949

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: agm005689175).

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 agm005689175
data_agm005689175
_cell_length_a     5.30610
_cell_length_b     9.18653
_cell_length_c     9.18653
_cell_angle_alpha  70.20218
_cell_angle_beta   72.59530
_cell_angle_gamma  72.59530
_cell_volume       392.15747
_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 0.50000 1.00000
  Sr2 Sr 0.77950 0.22104 0.22104 1.00000
  Sr3 Sr 0.22050 0.77896 0.77896 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 1.00000 0.87043 0.12957 1.00000
  Al3 Al 0.00000 0.12957 0.87043 1.00000
  Sn1 Sn 0.63879 0.06389 0.65989 1.00000
  Sn2 Sn 0.36121 0.93611 0.34011 1.00000
  Sn3 Sn 0.63879 0.65989 0.06389 1.00000
  Sn4 Sn 0.36121 0.34011 0.93611 1.00000
  Sn5 Sn 0.86827 0.78471 0.47748 1.00000
  Sn6 Sn 0.13173 0.21529 0.52252 1.00000
  Sn7 Sn 0.86827 0.47748 0.78471 1.00000
  Sn8 Sn 0.13173 0.52252 0.21529 1.00000
Get direct link