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SrBi2Pb

Alexandria ALEX

Alex-ID: agm005649481 · Space group: I4/mcm (#140)

Basic Information

Formula
SrBi2Pb
Alex-ID
agm005649481
Elements
3
Sites
8
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
270.83
ų
Cell a
7.0914
Å
Cell b
7.0912
Å
Cell c
7.0912
Å
α angle
62.97
°
β angle
74.16
°
γ angle
105.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrBi2Pb
Sr
2.00 · 25.0%
Bi
4.00 · 50.0%
Pb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0712
eV/atom
Formation energy
-0.3718
eV/atom
Corrected total energy
-29.2938
eV
Raw total energy
-29.2938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
5.5537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1259_spg140

Decomposition

SrBi2 Pb

Computed at

2023-07-13 14:09:50.849811

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: agm005649481).

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 agm005649481
data_agm005649481
_cell_length_a     7.09145
_cell_length_b     7.09118
_cell_length_c     7.09118
_cell_angle_alpha  62.96909
_cell_angle_beta   74.16366
_cell_angle_gamma  105.83635
_cell_volume       270.82938
_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 0.00000 0.25002 0.75002 1.00000
  Sr2 Sr 1.00000 0.74998 0.24998 1.00000
  Bi1 Bi 0.50000 0.27441 0.77441 1.00000
  Bi2 Bi 0.04883 0.77447 0.72553 1.00000
  Bi3 Bi 0.95117 0.22553 0.27447 1.00000
  Bi4 Bi 0.50000 0.72559 0.22559 1.00000
  Pb1 Pb 0.49999 0.24997 0.25003 1.00000
  Pb2 Pb 0.50001 0.75003 0.74997 1.00000
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