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Sm2AlSi2

Alexandria ALEX

Alex-ID: agm033167797 · Space group: C2/c (#15)

Basic Information

Formula
Sm2AlSi2
Alex-ID
agm033167797
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
215.51
ų
Cell a
5.7372
Å
Cell b
5.7372
Å
Cell c
7.8000
Å
α angle
78.02
°
β angle
101.98
°
γ angle
120.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2AlSi2
Sm
4.00 · 40.0%
Al
2.00 · 20.0%
Si
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-0.6817
eV/atom
Corrected total energy
-54.8940
eV
Raw total energy
-54.8940
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0342
eV
DOS at Fermi level
6.6647
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_14_spg70

Decomposition

SmAlSi SmSi

Computed at

2025-01-22 05:27:12

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: agm033167797).

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 agm033167797
data_agm033167797
_cell_length_a     5.73719
_cell_length_b     5.73719
_cell_length_c     7.80000
_cell_angle_alpha  78.02199
_cell_angle_beta   101.97801
_cell_angle_gamma  120.16860
_cell_volume       215.50745
_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 0.51314 0.22334 0.14714 1.00000
  Sm2 Sm 0.22334 0.51314 0.35286 1.00000
  Sm3 Sm 0.48686 0.77666 0.85286 1.00000
  Sm4 Sm 0.77666 0.48686 0.64714 1.00000
  Al1 Al 0.85008 0.85008 0.25000 1.00000
  Al2 Al 0.14992 0.14992 0.75000 1.00000
  Si1 Si 0.71996 0.00660 0.50038 1.00000
  Si2 Si 0.00660 0.71996 0.99962 1.00000
  Si3 Si 0.28004 0.99340 0.49962 1.00000
  Si4 Si 0.99340 0.28004 0.00038 1.00000
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