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SrBi5Pb2

Alexandria ALEX

Alex-ID: agm005850554 · Space group: I4/mmm (#139)

Basic Information

Formula
SrBi5Pb2
Alex-ID
agm005850554
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
261.03
ų
Cell a
7.0334
Å
Cell b
7.0335
Å
Cell c
7.0335
Å
α angle
104.50
°
β angle
104.50
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrBi5Pb2
Sr
1.00 · 12.5%
Bi
5.00 · 62.5%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-0.1750
eV/atom
Corrected total energy
-29.9112
eV
Raw total energy
-29.9112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4707
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_421_spg107

Decomposition

SrBi2 Pb Bi

Computed at

2023-09-05 08:48:47

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: agm005850554).

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 agm005850554
data_agm005850554
_cell_length_a     7.03343
_cell_length_b     7.03350
_cell_length_c     7.03350
_cell_angle_alpha  104.50064
_cell_angle_beta   104.50021
_cell_angle_gamma  119.94874
_cell_volume       261.02548
_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
  Sr1 Sr 0.77815 0.77800 1.00000 1.00000
  Bi1 Bi 0.27797 0.27808 0.50024 1.00000
  Bi2 Bi 0.27809 0.77767 0.00001 1.00000
  Bi3 Bi 0.77789 0.27796 0.99999 1.00000
  Bi4 Bi 0.77773 0.77786 0.49976 1.00000
  Bi5 Bi 0.27787 0.27765 0.00000 1.00000
  Pb1 Pb 0.27761 0.77785 0.49994 1.00000
  Pb2 Pb 0.77768 0.27793 0.50005 1.00000
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