Navigation

HEAS Data Platform · Materials Science Database

Pr4Bi2SbPb

Alexandria ALEX

Alex-ID: agm004842471 · Space group: I-4m2 (#119)

Basic Information

Formula
Pr4Bi2SbPb
Alex-ID
agm004842471
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
277.20
ų
Cell a
6.5221
Å
Cell b
6.5221
Å
Cell c
7.9834
Å
α angle
114.11
°
β angle
114.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Bi2SbPb
Pr
4.00 · 50.0%
Bi
2.00 · 25.0%
Sb
1.00 · 12.5%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0495
eV/atom
Formation energy
-0.8779
eV/atom
Corrected total energy
-41.7518
eV
Raw total energy
-41.7518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4885
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_35_spg8

Decomposition

Pr4BiSb3 Pr4Bi3Sb Pr3Pb4 Pr4Pb3

Computed at

2023-01-28 22:40:50.259440

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: agm004842471).

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 agm004842471
data_agm004842471
_cell_length_a     6.52215
_cell_length_b     6.52215
_cell_length_c     7.98336
_cell_angle_alpha  114.11059
_cell_angle_beta   114.10992
_cell_angle_gamma  89.99938
_cell_volume       277.19909
_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
  Pr1 Pr 0.99692 0.49692 0.99383 1.00000
  Pr2 Pr 0.50308 0.00308 0.00617 1.00000
  Pr3 Pr 0.75086 0.75086 0.50171 1.00000
  Pr4 Pr 0.24914 0.24914 0.49829 1.00000
  Bi1 Bi 0.25000 0.75000 0.50000 1.00000
  Bi2 Bi 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.75000 0.25000 0.50000 1.00000
  Pb1 Pb 0.50000 0.50000 1.00000 1.00000
Get direct link