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Sc4Bi3Pb

Alexandria ALEX

Alex-ID: agm006088045 · Space group: P2/c (#13)

Basic Information

Formula
Sc4Bi3Pb
Alex-ID
agm006088045
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
436.66
ų
Cell a
7.2905
Å
Cell b
7.4419
Å
Cell c
8.5402
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Bi3Pb
Sc
8.00 · 50.0%
Pb
2.00 · 12.5%
Bi
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0643
eV/atom
Formation energy
-0.5455
eV/atom
Corrected total energy
-90.0833
eV
Raw total energy
-90.0833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

ScBi ScPb

Computed at

2023-10-05 05:33:31.349176

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: agm006088045).

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 agm006088045
data_agm006088045
_cell_length_a     7.29051
_cell_length_b     7.44190
_cell_length_c     8.54021
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.54229
_cell_volume       436.65975
_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 0.99827 0.24823 0.62647 1.00000
  Sc2 Sc 0.50051 0.25035 0.87477 1.00000
  Sc3 Sc 0.49827 0.24823 0.37353 1.00000
  Sc4 Sc 0.00051 0.25035 0.12523 1.00000
  Sc5 Sc 0.99949 0.74965 0.87477 1.00000
  Sc6 Sc 0.50173 0.75177 0.62647 1.00000
  Sc7 Sc 0.49949 0.74965 0.12523 1.00000
  Sc8 Sc 0.00173 0.75177 0.37353 1.00000
  Pb1 Pb 0.75000 0.00000 0.87763 1.00000
  Pb2 Pb 0.25000 0.00000 0.12237 1.00000
  Bi1 Bi 0.75000 0.00000 0.37445 1.00000
  Bi2 Bi 0.25000 0.00000 0.62555 1.00000
  Bi3 Bi 0.75000 0.50000 0.62363 1.00000
  Bi4 Bi 0.75000 0.50000 0.12513 1.00000
  Bi5 Bi 0.25000 0.50000 0.37637 1.00000
  Bi6 Bi 0.25000 0.50000 0.87487 1.00000
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