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Sc2Si

Alexandria ALEX

Alex-ID: agm005459951 · Space group: Immm (#71)

Basic Information

Formula
Sc2Si
Alex-ID
agm005459951
Elements
2
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
121.10
ų
Cell a
6.0754
Å
Cell b
6.0754
Å
Cell c
5.9180
Å
α angle
60.83
°
β angle
60.83
°
γ angle
40.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Si
Sc
4.00 · 66.7%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1532
eV/atom
Formation energy
-0.5292
eV/atom
Corrected total energy
-39.3477
eV
Raw total energy
-39.3477
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0546
eV
DOS at Fermi level
4.2720
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_70_spg71

Decomposition

Sc5Si3 Sc

Computed at

2023-03-21 23:25:53.677810

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: agm005459951).

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 agm005459951
data_agm005459951
_cell_length_a     6.07540
_cell_length_b     6.07540
_cell_length_c     5.91804
_cell_angle_alpha  60.83169
_cell_angle_beta   60.83169
_cell_angle_gamma  40.45075
_cell_volume       121.10468
_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 0.30893 0.30893 0.19098 1.00000
  Sc2 Sc 0.00001 0.00001 0.26029 1.00000
  Sc3 Sc 0.99999 0.99999 0.73971 1.00000
  Sc4 Sc 0.69107 0.69107 0.80902 1.00000
  Si1 Si 0.63745 0.63745 0.36281 1.00000
  Si2 Si 0.36255 0.36255 0.63719 1.00000
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