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ScPaBi4

Alexandria ALEX

Alex-ID: agm003746092 · Space group: C2/m (#12)

Basic Information

Formula
ScPaBi4
Alex-ID
agm003746092
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.81
ų
Cell a
7.6339
Å
Cell b
5.7750
Å
Cell c
8.6835
Å
α angle
90.00
°
β angle
90.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScPaBi4
Sc
2.00 · 16.7%
Pa
2.00 · 16.7%
Bi
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2753
eV/atom
Formation energy
-0.0481
eV/atom
Corrected total energy
-63.2849
eV
Raw total energy
-63.2849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
11.7178
Total magnetisation
0.0096
μB

Additional Information

Prototype ID

ABC4_1139_spg12

Decomposition

PaBi2 Bi ScBi

Computed at

2022-04-18 23:59:34.362767

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: agm003746092).

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 agm003746092
data_agm003746092
_cell_length_a     7.63385
_cell_length_b     5.77497
_cell_length_c     8.68355
_cell_angle_alpha  90.00000
_cell_angle_beta   90.20195
_cell_angle_gamma  90.00000
_cell_volume       382.81447
_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
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.87121 0.50105 0.13313 1.00000
  Bi2 Bi 0.62879 0.00105 0.86687 1.00000
  Bi3 Bi 0.37257 0.49944 0.34504 1.00000
  Bi4 Bi 0.12743 0.99944 0.65496 1.00000
  Bi5 Bi 0.12879 0.49895 0.86687 1.00000
  Bi6 Bi 0.37121 0.99895 0.13313 1.00000
  Bi7 Bi 0.62743 0.50056 0.65496 1.00000
  Bi8 Bi 0.87257 0.00056 0.34504 1.00000
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