Sc7(Co3Si8)2

Alexandria ALEX

Alex-ID: agm006215212 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Sc7(Co3Si8)2

Alex-ID

agm006215212

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

445.22

Å³

Cell a

8.5710

Cell b

8.5710

Cell c

8.5710

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sc7(Co3Si8)2

7.00 · 24.1%

16.00 · 55.2%

6.00 · 20.7%

Energy & Stability

Energy above hull

0.4333

eV/atom

Formation energy

-0.2699

eV/atom

Corrected total energy

-181.6578

Raw total energy

-181.6578

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

12.4894

Total magnetisation

-0.0001

μB

Additional Information

Prototype ID

A6B7C16_3_spg225

Decomposition

Sc5(Co2Si5)2 Sc2Co3Si5 Sc5(Co2Si7)2

Computed at

2023-11-28 20:00:12.422557

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: agm006215212).

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 agm006215212
data_agm006215212
_cell_length_a     8.57099
_cell_length_b     8.57099
_cell_length_c     8.57099
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       445.22319
_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 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Sc3 Sc 0.50000 0.00000 0.00000 1.00000
  Sc4 Sc 0.50000 0.50000 0.00000 1.00000
  Sc5 Sc 0.00000 0.00000 0.50000 1.00000
  Sc6 Sc 0.00000 0.50000 0.00000 1.00000
  Sc7 Sc 0.50000 0.00000 0.50000 1.00000
  Si1 Si 0.88049 0.35852 0.88049 1.00000
  Si2 Si 0.88049 0.88049 0.88049 1.00000
  Si3 Si 0.35852 0.88049 0.88049 1.00000
  Si4 Si 0.88049 0.88049 0.35852 1.00000
  Si5 Si 0.11951 0.11951 0.11951 1.00000
  Si6 Si 0.11951 0.64148 0.11951 1.00000
  Si7 Si 0.64148 0.11951 0.11951 1.00000
  Si8 Si 0.11951 0.11951 0.64148 1.00000
  Si9 Si 0.60489 0.18534 0.60489 1.00000
  Si10 Si 0.60489 0.60489 0.60489 1.00000
  Si11 Si 0.18534 0.60489 0.60489 1.00000
  Si12 Si 0.60489 0.60489 0.18534 1.00000
  Si13 Si 0.39511 0.39511 0.39511 1.00000
  Si14 Si 0.39511 0.81466 0.39511 1.00000
  Si15 Si 0.81466 0.39511 0.39511 1.00000
  Si16 Si 0.39511 0.39511 0.81466 1.00000
  Co1 Co 0.73516 0.26484 0.26484 1.00000
  Co2 Co 0.26484 0.73516 0.73516 1.00000
  Co3 Co 0.26484 0.26484 0.73516 1.00000
  Co4 Co 0.73516 0.73516 0.26484 1.00000
  Co5 Co 0.73516 0.26484 0.73516 1.00000
  Co6 Co 0.26484 0.73516 0.26484 1.00000

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