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HEAS Data Platform · Materials Science Database

Sc4BiSb3

Alexandria ALEX

Alex-ID: agm047489055 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Sc4BiSb3
Alex-ID
agm047489055
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
207.90
ų
Cell a
7.2584
Å
Cell b
7.2584
Å
Cell c
4.1838
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4BiSb3
Sc
4.00 · 50.0%
Bi
1.00 · 12.5%
Sb
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-0.8686
eV/atom
Corrected total energy
-48.5233
eV
Raw total energy
-48.5233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
1.5706
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_290_spg65

Decomposition

Sc4BiSb3

Computed at

2025-03-07 12:03:39

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: agm047489055).

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 agm047489055
data_agm047489055
_cell_length_a     7.25836
_cell_length_b     7.25836
_cell_length_c     4.18385
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.40776
_cell_volume       207.89629
_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 0.25513 0.25513 0.00000 1.00000
  Sc2 Sc 0.74487 0.74487 0.00000 1.00000
  Sc3 Sc 0.74748 0.25252 0.50000 1.00000
  Sc4 Sc 0.25252 0.74748 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.00000 0.50000 0.00000 1.00000
  Sb2 Sb 0.50000 0.50000 0.50000 1.00000
  Sb3 Sb 0.50000 0.00000 0.00000 1.00000
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