Navigation

HEAS Data Platform · Materials Science Database

Sb2Pb

Alexandria ALEX

Alex-ID: agm005454946 · Space group: Cmcm (#63)

Basic Information

Formula
Sb2Pb
Alex-ID
agm005454946
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
185.54
ų
Cell a
8.4235
Å
Cell b
8.4235
Å
Cell c
6.3464
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2Pb
Sb
4.00 · 66.7%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0982
eV/atom
Formation energy
0.0982
eV/atom
Corrected total energy
-23.3168
eV
Raw total energy
-23.3168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
2.9389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1950_spg63

Decomposition

Pb Sb

Computed at

2023-03-21 19:45:18.376239

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: agm005454946).

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 agm005454946
data_agm005454946
_cell_length_a     8.42353
_cell_length_b     8.42353
_cell_length_c     6.34644
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.66770
_cell_volume       185.54354
_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
  Sb1 Sb 0.15151 0.84849 0.75000 1.00000
  Sb2 Sb 0.50151 0.49849 0.75000 1.00000
  Sb3 Sb 0.49849 0.50151 0.25000 1.00000
  Sb4 Sb 0.84849 0.15151 0.25000 1.00000
  Pb1 Pb 0.82558 0.17442 0.75000 1.00000
  Pb2 Pb 0.17442 0.82558 0.25000 1.00000
Get direct link