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Sm(CoSi)3

Alexandria ALEX

Alex-ID: agm005403378 · Space group: Pm-3n (#223)

Basic Information

Formula
Sm(CoSi)3
Alex-ID
agm005403378
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
236.96
ų
Cell a
6.1881
Å
Cell b
6.1881
Å
Cell c
6.1881
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(CoSi)3
Si
6.00 · 42.9%
Co
6.00 · 42.9%
Sm
2.00 · 14.3%

Energy & Stability

Energy above hull
0.5259
eV/atom
Formation energy
-0.2057
eV/atom
Corrected total energy
-87.6072
eV
Raw total energy
-87.6071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
15.3057
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Sm(CoSi)2 CoSi

Computed at

2022-10-06 08:07:48

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: agm005403378).

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 agm005403378
data_agm005403378
_cell_length_a     6.18813
_cell_length_b     6.18813
_cell_length_c     6.18813
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       236.96166
_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
  Si1 Si 0.00000 0.25000 0.50000 1.00000
  Si2 Si 0.00000 0.75000 0.50000 1.00000
  Si3 Si 0.50000 0.00000 0.75000 1.00000
  Si4 Si 0.75000 0.50000 0.00000 1.00000
  Si5 Si 0.50000 0.00000 0.25000 1.00000
  Si6 Si 0.25000 0.50000 0.00000 1.00000
  Co1 Co 0.25000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.25000 1.00000
  Co3 Co 0.50000 0.75000 0.00000 1.00000
  Co4 Co 0.75000 0.00000 0.50000 1.00000
  Co5 Co 0.00000 0.50000 0.75000 1.00000
  Co6 Co 0.50000 0.25000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
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