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ScSi2

Alexandria ALEX

Alex-ID: agm005459940 · Space group: Cmcm (#63)

Basic Information

Formula
ScSi2
Alex-ID
agm005459940
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
102.51
ų
Cell a
7.1772
Å
Cell b
7.1772
Å
Cell c
4.3292
Å
α angle
90.00
°
β angle
90.00
°
γ angle
152.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScSi2
Sc
2.00 · 33.3%
Si
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5964
eV/atom
Formation energy
0.0386
eV/atom
Corrected total energy
-34.1235
eV
Raw total energy
-34.1235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
2.7320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3_spg63

Decomposition

ScSi Si

Computed at

2023-03-21 22:28:55.372553

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: agm005459940).

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 agm005459940
data_agm005459940
_cell_length_a     7.17725
_cell_length_b     7.17725
_cell_length_c     4.32917
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  152.63465
_cell_volume       102.50852
_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 0.79169 0.20831 0.75000 1.00000
  Sc2 Sc 0.20831 0.79169 0.25000 1.00000
  Si1 Si 0.09505 0.90495 0.75000 1.00000
  Si2 Si 0.44536 0.55464 0.75000 1.00000
  Si3 Si 0.55464 0.44536 0.25000 1.00000
  Si4 Si 0.90495 0.09505 0.25000 1.00000
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