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Sc4Si5

Alexandria ALEX

Alex-ID: agm005503313 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc4Si5
Alex-ID
agm005503313
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
161.36
ų
Cell a
6.8027
Å
Cell b
6.8027
Å
Cell c
6.8027
Å
α angle
94.42
°
β angle
94.42
°
γ angle
147.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Si5
Sc
4.00 · 44.4%
Si
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2439
eV/atom
Formation energy
-0.4997
eV/atom
Corrected total energy
-56.9388
eV
Raw total energy
-56.9388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
6.0908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_113_spg139

Decomposition

ScSi Si

Computed at

2023-03-19 15:24:24.761192

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: agm005503313).

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 agm005503313
data_agm005503313
_cell_length_a     6.80271
_cell_length_b     6.80271
_cell_length_c     6.80271
_cell_angle_alpha  94.42296
_cell_angle_beta   94.42296
_cell_angle_gamma  147.75377
_cell_volume       161.36177
_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 0.70574 0.00000 0.70574 1.00000
  Sc2 Sc 0.29426 0.00000 0.29426 1.00000
  Sc3 Sc 0.00000 0.29426 0.29426 1.00000
  Sc4 Sc 0.00000 0.70574 0.70574 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.68545 0.31455 0.00000 1.00000
  Si3 Si 0.31455 0.68545 0.00000 1.00000
  Si4 Si 0.31455 0.31455 0.62909 1.00000
  Si5 Si 0.68545 0.68545 0.37091 1.00000
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