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ScSiSb

Alexandria ALEX

Alex-ID: agm005692193 · Space group: R3m (#160)

Basic Information

Formula
ScSiSb
Alex-ID
agm005692193
Elements
3
Sites
6
Space group
R3m (#160)
Crystal system
trigonal
Volume
131.56
ų
Cell a
3.9417
Å
Cell b
3.9426
Å
Cell c
10.0344
Å
α angle
78.70
°
β angle
78.69
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScSiSb
Sc
2.00 · 33.3%
Si
2.00 · 33.3%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2877
eV/atom
Formation energy
-0.3400
eV/atom
Corrected total energy
-33.7939
eV
Raw total energy
-33.7939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
2.4800
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_658_spg166

Decomposition

Si ScSb

Computed at

2023-06-18 11:04:24.524493

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: agm005692193).

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 agm005692193
data_agm005692193
_cell_length_a     3.94174
_cell_length_b     3.94255
_cell_length_c     10.03440
_cell_angle_alpha  78.70333
_cell_angle_beta   78.69427
_cell_angle_gamma  60.01401
_cell_volume       131.56291
_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 0.46121 0.08251 0.69694 1.00000
  Sc2 Sc 0.57918 0.19998 0.34349 1.00000
  Si1 Si 0.85169 0.47266 0.52566 1.00000
  Si2 Si 0.18920 0.81026 0.51325 1.00000
  Sb1 Sb 0.31780 0.93828 0.12612 1.00000
  Sb2 Sb 0.05467 0.67538 0.91566 1.00000
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