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ScSi2

Alexandria ALEX

Alex-ID: agm005509074 · Space group: Pa-3 (#205)

Basic Information

Formula
ScSi2
Alex-ID
agm005509074
Elements
2
Sites
12
Space group
Pa-3 (#205)
Crystal system
cubic
Volume
273.33
ų
Cell a
6.4898
Å
Cell b
6.4898
Å
Cell c
6.4898
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScSi2
Sc
4.00 · 33.3%
Si
8.00 · 66.7%

Energy & Stability

Energy above hull
1.0071
eV/atom
Formation energy
0.4493
eV/atom
Corrected total energy
-63.3182
eV
Raw total energy
-63.3182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.6948
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB2_274_spg205

Decomposition

ScSi Si

Computed at

2023-05-01 13:16:30

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: agm005509074).

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 agm005509074
data_agm005509074
_cell_length_a     6.48976
_cell_length_b     6.48976
_cell_length_c     6.48976
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       273.32891
_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 0.50000 0.50000 0.00000 1.00000
  Sc3 Sc 0.50000 0.00000 0.50000 1.00000
  Sc4 Sc 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.60093 0.60093 0.39907 1.00000
  Si2 Si 0.39907 0.39907 0.60093 1.00000
  Si3 Si 0.10093 0.89907 0.60093 1.00000
  Si4 Si 0.89907 0.10093 0.39907 1.00000
  Si5 Si 0.39907 0.10093 0.10093 1.00000
  Si6 Si 0.60093 0.89907 0.89907 1.00000
  Si7 Si 0.89907 0.39907 0.89907 1.00000
  Si8 Si 0.10093 0.60093 0.10093 1.00000
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