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BiSb5Pb3

Alexandria ALEX

Alex-ID: agm072845489 · Space group: P1 (#1)

Basic Information

Formula
BiSb5Pb3
Alex-ID
agm072845489
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
298.14
ų
Cell a
7.2584
Å
Cell b
7.4517
Å
Cell c
7.1697
Å
α angle
72.03
°
β angle
72.13
°
γ angle
55.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BiSb5Pb3
Bi
1.00 · 11.1%
Sb
5.00 · 55.6%
Pb
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
0.0771
eV/atom
Corrected total energy
-34.9237
eV
Raw total energy
-34.9236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2194
eV
DOS at Fermi level
3.0026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_721_spg1

Decomposition

BiSb Sb Pb

Computed at

2024-09-24 20:39:38.503740

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: agm072845489).

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 agm072845489
data_agm072845489
_cell_length_a     7.25838
_cell_length_b     7.45165
_cell_length_c     7.16968
_cell_angle_alpha  72.02869
_cell_angle_beta   72.12798
_cell_angle_gamma  55.06278
_cell_volume       298.14453
_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
  Bi1 Bi 0.97730 0.97651 0.08940 1.00000
  Sb1 Sb 0.00430 0.94138 0.51601 1.00000
  Sb2 Sb 0.52544 0.41982 0.02614 1.00000
  Sb3 Sb 0.65272 0.85202 0.78063 1.00000
  Sb4 Sb 0.82201 0.64518 0.17067 1.00000
  Sb5 Sb 0.26408 0.26578 0.93226 1.00000
  Pb1 Pb 0.42039 0.04860 0.36695 1.00000
  Pb2 Pb 0.89287 0.38804 0.62513 1.00000
  Pb3 Pb 0.44082 0.46266 0.49278 1.00000
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