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HEAS Data Platform · Materials Science Database

Sr8Bi5Pb

Alexandria ALEX

Alex-ID: agm006110000 · Space group: I-4 (#82)

Basic Information

Formula
Sr8Bi5Pb
Alex-ID
agm006110000
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
535.59
ų
Cell a
8.8612
Å
Cell b
8.8612
Å
Cell c
8.8612
Å
α angle
109.25
°
β angle
109.91
°
γ angle
109.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8Bi5Pb
Sr
8.00 · 57.1%
Bi
5.00 · 35.7%
Pb
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0529
eV/atom
Formation energy
-0.8038
eV/atom
Corrected total energy
-47.8824
eV
Raw total energy
-47.8824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5376
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Sr16Bi11 SrPb3 SrPb

Computed at

2023-08-11 07:51:20.553460

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: agm006110000).

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 agm006110000
data_agm006110000
_cell_length_a     8.86118
_cell_length_b     8.86118
_cell_length_c     8.86118
_cell_angle_alpha  109.25190
_cell_angle_beta   109.91075
_cell_angle_gamma  109.25190
_cell_volume       535.59080
_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 0.12665 0.75619 0.03021 1.00000
  Sr2 Sr 0.96979 0.09645 0.72598 1.00000
  Sr3 Sr 0.75834 0.24370 0.36674 1.00000
  Sr4 Sr 0.63326 0.39160 0.87696 1.00000
  Sr5 Sr 0.48536 0.60840 0.24166 1.00000
  Sr6 Sr 0.62953 0.90355 0.87335 1.00000
  Sr7 Sr 0.27402 0.24381 0.37047 1.00000
  Sr8 Sr 0.12304 0.75630 0.51464 1.00000
  Bi1 Bi 0.01160 0.37950 0.13062 1.00000
  Bi2 Bi 0.86938 0.88097 0.24888 1.00000
  Bi3 Bi 0.75112 0.62050 0.63210 1.00000
  Bi4 Bi 0.50000 0.00000 0.50000 1.00000
  Bi5 Bi 0.36790 0.11903 0.98840 1.00000
  Pb1 Pb 0.25000 0.50000 0.75000 1.00000
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