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SrLaBi2Pb

Alexandria ALEX

Alex-ID: agm001559623 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
SrLaBi2Pb
Alex-ID
agm001559623
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
227.47
ų
Cell a
6.1262
Å
Cell b
6.0608
Å
Cell c
6.1262
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLaBi2Pb
Pb
1.00 · 20.0%
Sr
1.00 · 20.0%
Bi
2.00 · 40.0%
La
1.00 · 20.0%

Energy & Stability

Energy above hull
1.3269
eV/atom
Formation energy
0.5726
eV/atom
Corrected total energy
-15.2243
eV
Raw total energy
-15.2243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
5.2065
Total magnetisation
0.6263
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Sr11Bi10 Sr2Bi3 LaBi Pb

Computed at

2016-11-12 10:01:43

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: agm001559623).

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 agm001559623
data_agm001559623
_cell_length_a     6.12621
_cell_length_b     6.06081
_cell_length_c     6.12621
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.46520
_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
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Bi2 Bi 0.50000 0.00000 0.00000 1.00000
  La1 La 0.00000 0.50000 0.00000 1.00000
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