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Sc5GaSb3

Alexandria ALEX

Alex-ID: agm051237446 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Sc5GaSb3
Alex-ID
agm051237446
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
390.76
ų
Cell a
8.7180
Å
Cell b
8.7180
Å
Cell c
5.9368
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5GaSb3
Sc
10.00 · 55.6%
Ga
2.00 · 11.1%
Sb
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-0.8205
eV/atom
Corrected total energy
-108.8772
eV
Raw total energy
-108.8772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8827
Total magnetisation
2.5129
μB

Additional Information

Prototype ID

AB3C5_8_spg193

Decomposition

Sc5Sb3 Sc5(GaSb)2 ScSb

Computed at

2024-12-29 23:09:44

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: agm051237446).

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 agm051237446
data_agm051237446
_cell_length_a     8.71796
_cell_length_b     8.71796
_cell_length_c     5.93684
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       390.76500
_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 0.26378 0.00000 0.25000 1.00000
  Sc2 Sc 0.00000 0.26378 0.25000 1.00000
  Sc3 Sc 0.73622 0.73622 0.25000 1.00000
  Sc4 Sc 0.73622 0.00000 0.75000 1.00000
  Sc5 Sc 0.00000 0.73622 0.75000 1.00000
  Sc6 Sc 0.26378 0.26378 0.75000 1.00000
  Sc7 Sc 0.33333 0.66667 0.00000 1.00000
  Sc8 Sc 0.66667 0.33333 0.50000 1.00000
  Sc9 Sc 0.66667 0.33333 0.00000 1.00000
  Sc10 Sc 0.33333 0.66667 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.61344 0.00000 0.25000 1.00000
  Sb2 Sb 0.00000 0.61344 0.25000 1.00000
  Sb3 Sb 0.38656 0.38656 0.25000 1.00000
  Sb4 Sb 0.38656 0.00000 0.75000 1.00000
  Sb5 Sb 0.00000 0.38656 0.75000 1.00000
  Sb6 Sb 0.61344 0.61344 0.75000 1.00000
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