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Sm2Si2Sn

Alexandria ALEX

Alex-ID: agm034762763 · Space group: Cmmm (#65)

Basic Information

Formula
Sm2Si2Sn
Alex-ID
agm034762763
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
117.49
ų
Cell a
7.4467
Å
Cell b
7.4467
Å
Cell c
4.2463
Å
α angle
90.00
°
β angle
90.00
°
γ angle
150.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Si2Sn
Sm
2.00 · 40.0%
Si
2.00 · 40.0%
Sn
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.6931
eV/atom
Corrected total energy
-27.7614
eV
Raw total energy
-27.7614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0250
eV
DOS at Fermi level
3.6926
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_4_spg65

Decomposition

Sm3Si4 SmSn2

Computed at

2024-10-02 05:00:39.889683

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: agm034762763).

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 agm034762763
data_agm034762763
_cell_length_a     7.44674
_cell_length_b     7.44674
_cell_length_c     4.24628
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  150.06906
_cell_volume       117.49052
_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 0.63425 0.36575 0.50000 1.00000
  Sm2 Sm 0.36575 0.63425 0.50000 1.00000
  Si1 Si 0.20094 0.79906 0.00000 1.00000
  Si2 Si 0.79906 0.20094 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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