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Sc2FeSi2

Alexandria ALEX

Alex-ID: agm005507622 · Space group: C2/m (#12)

Basic Information

Formula
Sc2FeSi2
Alex-ID
agm005507622
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.85
ų
Cell a
4.5163
Å
Cell b
4.5163
Å
Cell c
9.5220
Å
α angle
87.37
°
β angle
87.37
°
γ angle
55.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2FeSi2
Sc
4.00 · 40.0%
Fe
2.00 · 20.0%
Si
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3429
eV/atom
Formation energy
-0.4338
eV/atom
Corrected total energy
-68.2818
eV
Raw total energy
-68.2818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0283
eV
DOS at Fermi level
5.6836
Total magnetisation
0.0029
μB

Additional Information

Prototype ID

AB2C2_385_spg194

Decomposition

Sc2FeSi2

Computed at

2023-03-20 13:01:08.712869

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: agm005507622).

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 agm005507622
data_agm005507622
_cell_length_a     4.51631
_cell_length_b     4.51631
_cell_length_c     9.52200
_cell_angle_alpha  87.36853
_cell_angle_beta   87.36853
_cell_angle_gamma  55.49913
_cell_volume       159.84504
_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 0.78598 0.78598 0.78788 1.00000
  Sc2 Sc 0.21402 0.21402 0.21212 1.00000
  Sc3 Sc 0.15138 0.15138 0.56710 1.00000
  Sc4 Sc 0.84862 0.84862 0.43290 1.00000
  Fe1 Fe 0.41624 0.41624 0.90674 1.00000
  Fe2 Fe 0.58376 0.58376 0.09326 1.00000
  Si1 Si 0.46708 0.46708 0.65566 1.00000
  Si2 Si 0.53292 0.53292 0.34434 1.00000
  Si3 Si 0.11898 0.11898 0.92563 1.00000
  Si4 Si 0.88102 0.88102 0.07437 1.00000
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