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Sm3Al3Ga8

Alexandria ALEX

Alex-ID: agm003376564 · Space group: Immm (#71)

Basic Information

Formula
Sm3Al3Ga8
Alex-ID
agm003376564
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
274.94
ų
Cell a
4.2482
Å
Cell b
8.4657
Å
Cell c
8.4657
Å
α angle
71.75
°
β angle
75.47
°
γ angle
75.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Al3Ga8
Sm
3.00 · 21.4%
Al
3.00 · 21.4%
Ga
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-0.4602
eV/atom
Corrected total energy
-56.0840
eV
Raw total energy
-56.0840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2232
eV
DOS at Fermi level
4.2571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

SmAlGa2 Al19Ga SmGa3

Computed at

2022-02-08 23:22:00.657726

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: agm003376564).

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 agm003376564
data_agm003376564
_cell_length_a     4.24815
_cell_length_b     8.46573
_cell_length_c     8.46573
_cell_angle_alpha  71.75483
_cell_angle_beta   75.46904
_cell_angle_gamma  75.46904
_cell_volume       274.94076
_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
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.81684 0.18316 0.18316 1.00000
  Sm3 Sm 0.18316 0.81684 0.81684 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.78311 0.21689 1.00000
  Al3 Al 0.00000 0.21689 0.78311 1.00000
  Ga1 Ga 0.63822 0.08493 0.63862 1.00000
  Ga2 Ga 0.36178 0.91507 0.36138 1.00000
  Ga3 Ga 0.63822 0.63862 0.08493 1.00000
  Ga4 Ga 0.36178 0.36138 0.91507 1.00000
  Ga5 Ga 0.83476 0.79412 0.53635 1.00000
  Ga6 Ga 0.16524 0.20588 0.46365 1.00000
  Ga7 Ga 0.83476 0.53635 0.79412 1.00000
  Ga8 Ga 0.16524 0.46365 0.20588 1.00000
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