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Sm3(CoSi2)2

Alexandria ALEX

Alex-ID: agm005656040 · Space group: C2/m (#12)

Basic Information

Formula
Sm3(CoSi2)2
Alex-ID
agm005656040
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
174.08
ų
Cell a
3.9333
Å
Cell b
5.8439
Å
Cell c
8.1531
Å
α angle
98.89
°
β angle
90.00
°
γ angle
109.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(CoSi2)2
Sm
3.00 · 33.3%
Co
2.00 · 22.2%
Si
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0977
eV/atom
Formation energy
-0.6879
eV/atom
Corrected total energy
-56.3008
eV
Raw total energy
-56.3008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.1201
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

A2B3C4_300_spg12

Decomposition

Sm(CoSi)2 SmSi

Computed at

2023-06-28 07:25:06.542957

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: agm005656040).

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 agm005656040
data_agm005656040
_cell_length_a     3.93335
_cell_length_b     5.84389
_cell_length_c     8.15306
_cell_angle_alpha  98.89436
_cell_angle_beta   90.00000
_cell_angle_gamma  109.66590
_cell_volume       174.08031
_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 0.66571 0.33141 0.65932 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.33429 0.66859 0.34068 1.00000
  Co1 Co 0.60672 0.21344 0.27558 1.00000
  Co2 Co 0.39328 0.78656 0.72442 1.00000
  Si1 Si 0.71948 0.43896 0.06848 1.00000
  Si2 Si 0.28052 0.56104 0.93152 1.00000
  Si3 Si 0.94447 0.88894 0.61986 1.00000
  Si4 Si 0.05553 0.11106 0.38014 1.00000
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