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SmCoSi3

Alexandria ALEX

Alex-ID: agm017884623 · Space group: Cmcm (#63)

Basic Information

Formula
SmCoSi3
Alex-ID
agm017884623
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
162.35
ų
Cell a
5.5584
Å
Cell b
5.5584
Å
Cell c
5.8448
Å
α angle
90.00
°
β angle
90.00
°
γ angle
64.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCoSi3
Sm
2.00 · 20.0%
Co
2.00 · 20.0%
Si
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-0.6180
eV/atom
Corrected total energy
-62.4123
eV
Raw total energy
-62.4123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
3.7850
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_248_spg63

Decomposition

SmCoSi3

Computed at

2024-11-01 06:50:16.294310

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: agm017884623).

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 agm017884623
data_agm017884623
_cell_length_a     5.55835
_cell_length_b     5.55835
_cell_length_c     5.84475
_cell_angle_alpha  89.99771
_cell_angle_beta   89.99771
_cell_angle_gamma  64.03358
_cell_volume       162.34628
_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 0.25946 0.25946 0.25001 1.00000
  Sm2 Sm 0.74054 0.74054 0.74999 1.00000
  Co1 Co 0.87898 0.87898 0.24998 1.00000
  Co2 Co 0.12102 0.12102 0.75002 1.00000
  Si1 Si 0.22279 0.77721 0.50000 1.00000
  Si2 Si 0.77723 0.22277 0.00000 1.00000
  Si3 Si 0.36149 0.36149 0.74999 1.00000
  Si4 Si 0.77721 0.22279 0.50000 1.00000
  Si5 Si 0.63851 0.63851 0.25001 1.00000
  Si6 Si 0.22277 0.77723 0.00000 1.00000
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