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ScSb5

Alexandria ALEX

Alex-ID: agm005474377 · Space group: P6/mmm (#191)

Basic Information

Formula
ScSb5
Alex-ID
agm005474377
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
178.03
ų
Cell a
6.0418
Å
Cell b
6.0418
Å
Cell c
5.6314
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScSb5
Sc
1.00 · 16.7%
Sb
5.00 · 83.3%

Energy & Stability

Energy above hull
0.5958
eV/atom
Formation energy
0.2819
eV/atom
Corrected total energy
-25.2520
eV
Raw total energy
-25.2520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0363
eV
DOS at Fermi level
4.8605
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB5_7_spg191

Decomposition

ScSb Sb

Computed at

2023-03-21 20:52:25.753546

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: agm005474377).

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 agm005474377
data_agm005474377
_cell_length_a     6.04183
_cell_length_b     6.04183
_cell_length_c     5.63145
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       178.02756
_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
  Sb1 Sb 0.33333 0.66667 0.00000 1.00000
  Sb2 Sb 0.66667 0.33333 0.00000 1.00000
  Sb3 Sb 0.50000 0.00000 0.50000 1.00000
  Sb4 Sb 0.00000 0.50000 0.50000 1.00000
  Sb5 Sb 0.50000 0.50000 0.50000 1.00000
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