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Sc4SiSb

Alexandria ALEX

Alex-ID: agm003754875 · Space group: C2/c (#15)

Basic Information

Formula
Sc4SiSb
Alex-ID
agm003754875
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
260.99
ų
Cell a
5.6003
Å
Cell b
7.8104
Å
Cell c
7.4628
Å
α angle
114.05
°
β angle
102.34
°
γ angle
107.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4SiSb
Sc
8.00 · 66.7%
Si
2.00 · 16.7%
Sb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0912
eV/atom
Formation energy
-0.6425
eV/atom
Corrected total energy
-77.4528
eV
Raw total energy
-77.4528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0245
eV
DOS at Fermi level
14.4509
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

ABC4_1218_spg15

Decomposition

Sc5Si3 Sc2Sb Sc

Computed at

2022-04-19 01:54:50.001703

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: agm003754875).

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 agm003754875
data_agm003754875
_cell_length_a     5.60027
_cell_length_b     7.81038
_cell_length_c     7.46277
_cell_angle_alpha  114.04777
_cell_angle_beta   102.34076
_cell_angle_gamma  107.97499
_cell_volume       260.99128
_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 0.04723 0.20657 0.83238 1.00000
  Sc2 Sc 0.77930 0.71220 0.63750 1.00000
  Sc3 Sc 0.28515 0.62581 0.83238 1.00000
  Sc4 Sc 0.35820 0.92529 0.63750 1.00000
  Sc5 Sc 0.64180 0.07471 0.36250 1.00000
  Sc6 Sc 0.71485 0.37419 0.16762 1.00000
  Sc7 Sc 0.22070 0.28780 0.36250 1.00000
  Sc8 Sc 0.95277 0.79343 0.16762 1.00000
  Si1 Si 0.25103 0.00103 0.00207 1.00000
  Si2 Si 0.74897 0.99897 0.99793 1.00000
  Sb1 Sb 0.36993 0.61993 0.23986 1.00000
  Sb2 Sb 0.63007 0.38007 0.76014 1.00000
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