Sc3(Co3Si)2

Alexandria ALEX

Alex-ID: agm005622018 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula

Sc3(Co3Si)2

Alex-ID

agm005622018

Elements

Sites

Space group

Im-3m (#229)

Crystal system

cubic

Volume

297.02

Å³

Cell a

7.2801

Cell b

7.2801

Cell c

7.2801

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sc3(Co3Si)2

6.00 · 27.3%

12.00 · 54.5%

4.00 · 18.2%

Energy & Stability

Energy above hull

0.0336

eV/atom

Formation energy

-0.5512

eV/atom

Corrected total energy

-157.2938

Raw total energy

-157.2938

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

16.8212

Total magnetisation

0.0019

μB

Additional Information

Prototype ID

A2B3C6_6_spg229

Decomposition

Sc6Co16Si7 Sc2Co3Si ScCo2

Computed at

2023-06-12 23:02:41.516434

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: agm005622018).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005622018
data_agm005622018
_cell_length_a     7.28006
_cell_length_b     7.28006
_cell_length_c     7.28006
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       297.01786
_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
  Sc1 Sc 0.71552 0.00000 0.71552 1.00000
  Sc2 Sc 0.28448 0.00000 0.28448 1.00000
  Sc3 Sc 1.00000 0.28448 0.28448 1.00000
  Sc4 Sc 0.00000 0.71552 0.71552 1.00000
  Sc5 Sc 0.28448 0.28448 1.00000 1.00000
  Sc6 Sc 0.71552 0.71552 0.00000 1.00000
  Co1 Co 0.65717 0.31434 0.65717 1.00000
  Co2 Co 0.65717 0.00000 0.34283 1.00000
  Co3 Co 0.34283 0.00000 0.65717 1.00000
  Co4 Co 0.34283 0.68566 0.34283 1.00000
  Co5 Co 1.00000 0.65717 0.34283 1.00000
  Co6 Co 0.68566 0.34283 0.34283 1.00000
  Co7 Co 0.31434 0.65717 0.65717 1.00000
  Co8 Co 0.00000 0.34283 0.65717 1.00000
  Co9 Co 0.34283 0.65717 1.00000 1.00000
  Co10 Co 0.65717 0.65717 0.31434 1.00000
  Co11 Co 0.34283 0.34283 0.68566 1.00000
  Co12 Co 0.65717 0.34283 0.00000 1.00000
  Si1 Si 0.00000 0.50000 0.00000 1.00000
  Si2 Si 0.50000 0.00000 0.00000 1.00000
  Si3 Si 0.00000 0.00000 0.50000 1.00000
  Si4 Si 0.50000 0.50000 0.50000 1.00000

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