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Al3Ga8Sn3

Alexandria ALEX

Alex-ID: agm009200130 · Space group: Immm (#71)

Basic Information

Formula
Al3Ga8Sn3
Alex-ID
agm009200130
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
326.94
ų
Cell a
10.1901
Å
Cell b
10.1901
Å
Cell c
10.1901
Å
α angle
158.41
°
β angle
122.39
°
γ angle
62.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Ga8Sn3
Al
3.00 · 21.4%
Ga
8.00 · 57.1%
Sn
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1441
eV/atom
Formation energy
0.1383
eV/atom
Corrected total energy
-45.5434
eV
Raw total energy
-45.5434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_97_spg12

Decomposition

Al19Ga AlGa4 Sn

Computed at

2024-03-10 02:16:47.095116

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: agm009200130).

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 agm009200130
data_agm009200130
_cell_length_a     10.19013
_cell_length_b     10.19013
_cell_length_c     10.19013
_cell_angle_alpha  158.41101
_cell_angle_beta   122.39422
_cell_angle_gamma  62.25166
_cell_volume       326.93614
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.27776 0.00000 0.27776 1.00000
  Al3 Al 0.72224 0.00000 0.72224 1.00000
  Ga1 Ga 0.91682 0.70215 0.21467 1.00000
  Ga2 Ga 0.08318 0.29785 0.78533 1.00000
  Ga3 Ga 0.51252 0.29785 0.21467 1.00000
  Ga4 Ga 0.48748 0.70215 0.78533 1.00000
  Ga5 Ga 0.95047 0.58513 0.36534 1.00000
  Ga6 Ga 0.04953 0.41487 0.63466 1.00000
  Ga7 Ga 0.78021 0.41487 0.36534 1.00000
  Ga8 Ga 0.21979 0.58513 0.63466 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.34687 0.84687 0.50000 1.00000
  Sn3 Sn 0.65313 0.15313 0.50000 1.00000
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