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ScSi3

Alexandria ALEX

Alex-ID: agm005493789 · Space group: I4/mmm (#139)

Basic Information

Formula
ScSi3
Alex-ID
agm005493789
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
125.49
ų
Cell a
8.8728
Å
Cell b
8.8728
Å
Cell c
8.8728
Å
α angle
154.90
°
β angle
154.90
°
γ angle
35.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScSi3
Sc
2.00 · 25.0%
Si
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2162
eV/atom
Formation energy
-0.2021
eV/atom
Corrected total energy
-46.8179
eV
Raw total energy
-46.8179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0905
eV
DOS at Fermi level
3.4130
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

ScSi Si

Computed at

2023-03-19 04:13:51.392671

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: agm005493789).

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 agm005493789
data_agm005493789
_cell_length_a     8.87277
_cell_length_b     8.87277
_cell_length_c     8.87277
_cell_angle_alpha  154.90489
_cell_angle_beta   154.90489
_cell_angle_gamma  35.78568
_cell_volume       125.49478
_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 0.62443 0.62443 0.00000 1.00000
  Sc2 Sc 0.37557 0.37557 0.00000 1.00000
  Si1 Si 0.00000 0.50000 0.50000 1.00000
  Si2 Si 0.50000 0.00000 0.50000 1.00000
  Si3 Si 0.75000 0.25000 0.50000 1.00000
  Si4 Si 0.25000 0.75000 0.50000 1.00000
  Si5 Si 0.89125 0.89125 0.00000 1.00000
  Si6 Si 0.10875 0.10875 0.00000 1.00000
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