Navigation

HEAS Data Platform · Materials Science Database

Sc3Si4

Alexandria ALEX

Alex-ID: agm005486579 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc3Si4
Alex-ID
agm005486579
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
124.77
ų
Cell a
11.9883
Å
Cell b
11.9883
Å
Cell c
11.9883
Å
α angle
164.39
°
β angle
164.39
°
γ angle
22.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Si4
Sc
3.00 · 42.9%
Si
4.00 · 57.1%

Energy & Stability

Energy above hull
0.4457
eV/atom
Formation energy
-0.2715
eV/atom
Corrected total energy
-42.5869
eV
Raw total energy
-42.5869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1801
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A3B4_21_spg139

Decomposition

ScSi Si

Computed at

2023-03-18 02:45:35.723915

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: agm005486579).

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 agm005486579
data_agm005486579
_cell_length_a     11.98832
_cell_length_b     11.98832
_cell_length_c     11.98832
_cell_angle_alpha  164.38755
_cell_angle_beta   164.38755
_cell_angle_gamma  22.14875
_cell_volume       124.77278
_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 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.69731 0.69731 0.00000 1.00000
  Sc3 Sc 0.30269 0.30269 0.00000 1.00000
  Si1 Si 0.87770 0.87770 0.00000 1.00000
  Si2 Si 0.12230 0.12230 0.00000 1.00000
  Si3 Si 0.57612 0.57612 0.00000 1.00000
  Si4 Si 0.42388 0.42388 0.00000 1.00000
Get direct link