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Sc5Bi3

Alexandria ALEX

Alex-ID: agm005535396 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Sc5Bi3
Alex-ID
agm005535396
Elements
2
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
393.01
ų
Cell a
6.0326
Å
Cell b
8.6733
Å
Cell c
8.6733
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5Bi3
Sc
10.00 · 62.5%
Bi
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-0.5848
eV/atom
Corrected total energy
-95.9575
eV
Raw total energy
-95.9575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.3699
Total magnetisation
1.5491
μB

Additional Information

Prototype ID

A3B5_6_spg193

Decomposition

Sc5Bi3

Computed at

2023-05-28 00:59:52.247317

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: agm005535396).

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 agm005535396
data_agm005535396
_cell_length_a     6.03259
_cell_length_b     8.67330
_cell_length_c     8.67329
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       393.00924
_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 0.66667 0.33333 1.00000
  Sc2 Sc 0.00000 0.33333 0.66667 1.00000
  Sc3 Sc 0.50000 0.33333 0.66667 1.00000
  Sc4 Sc 0.50000 0.66667 0.33333 1.00000
  Sc5 Sc 0.25000 0.00000 0.75805 1.00000
  Sc6 Sc 0.25000 0.75805 1.00000 1.00000
  Sc7 Sc 0.25000 0.24195 0.24195 1.00000
  Sc8 Sc 0.75000 0.00000 0.24195 1.00000
  Sc9 Sc 0.75000 0.24195 0.00000 1.00000
  Sc10 Sc 0.75000 0.75805 0.75805 1.00000
  Bi1 Bi 0.25000 0.00000 0.38775 1.00000
  Bi2 Bi 0.25000 0.38775 1.00000 1.00000
  Bi3 Bi 0.25000 0.61225 0.61225 1.00000
  Bi4 Bi 0.75000 0.00000 0.61225 1.00000
  Bi5 Bi 0.75000 0.61225 0.00000 1.00000
  Bi6 Bi 0.75000 0.38775 0.38775 1.00000
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