Navigation

HEAS Data Platform · Materials Science Database

Sc(CoSi)2

Alexandria ALEX

Alex-ID: agm005506345 · Space group: C2/m (#12)

Basic Information

Formula
Sc(CoSi)2
Alex-ID
agm005506345
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.79
ų
Cell a
4.9381
Å
Cell b
4.9381
Å
Cell c
8.2191
Å
α angle
69.88
°
β angle
69.88
°
γ angle
45.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc(CoSi)2
Sc
2.00 · 20.0%
Co
4.00 · 40.0%
Si
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2451
eV/atom
Formation energy
-0.5384
eV/atom
Corrected total energy
-68.2342
eV
Raw total energy
-68.2342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
5.0172
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_1048_spg12

Decomposition

Sc(CoSi)2

Computed at

2023-03-20 13:00:04.315638

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: agm005506345).

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 agm005506345
data_agm005506345
_cell_length_a     4.93813
_cell_length_b     4.93813
_cell_length_c     8.21906
_cell_angle_alpha  69.87877
_cell_angle_beta   69.87877
_cell_angle_gamma  45.57208
_cell_volume       132.79141
_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 0.39604 0.39604 0.87804 1.00000
  Sc2 Sc 0.60396 0.60396 0.12196 1.00000
  Co1 Co 0.66151 0.66151 0.46427 1.00000
  Co2 Co 0.33849 0.33849 0.53573 1.00000
  Co3 Co 0.11389 0.11389 0.86609 1.00000
  Co4 Co 0.88611 0.88611 0.13391 1.00000
  Si1 Si 0.73673 0.73673 0.72709 1.00000
  Si2 Si 0.26327 0.26327 0.27291 1.00000
  Si3 Si 0.05427 0.05427 0.62238 1.00000
  Si4 Si 0.94573 0.94573 0.37762 1.00000
Get direct link