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SmGa5

Alexandria ALEX

Alex-ID: agm005546447 · Space group: Immm (#71)

Basic Information

Formula
SmGa5
Alex-ID
agm005546447
Elements
2
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
119.86
ų
Cell a
4.1775
Å
Cell b
5.8711
Å
Cell c
5.8711
Å
α angle
66.97
°
β angle
69.16
°
γ angle
69.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmGa5
Sm
1.00 · 16.7%
Ga
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
-0.3412
eV/atom
Corrected total energy
-21.9171
eV
Raw total energy
-21.9171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0897
eV
DOS at Fermi level
2.5827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_593_spg71

Decomposition

SmGa6 SmGa3

Computed at

2023-05-29 04:35:04.034095

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: agm005546447).

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 agm005546447
data_agm005546447
_cell_length_a     4.17754
_cell_length_b     5.87112
_cell_length_c     5.87112
_cell_angle_alpha  66.96817
_cell_angle_beta   69.15934
_cell_angle_gamma  69.15933
_cell_volume       119.85992
_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 0.00000 0.00000 1.00000
  Ga1 Ga 0.83738 0.87436 0.45089 1.00000
  Ga2 Ga 0.50000 0.50000 0.50000 1.00000
  Ga3 Ga 0.16262 0.12564 0.54911 1.00000
  Ga4 Ga 0.16262 0.54911 0.12564 1.00000
  Ga5 Ga 0.83738 0.45089 0.87436 1.00000
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