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SrPdPb3

Alexandria ALEX

Alex-ID: agm002189558 · Space group: I4mm (#107)

Basic Information

Formula
SrPdPb3
Alex-ID
agm002189558
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
149.46
ų
Cell a
4.9863
Å
Cell b
4.9863
Å
Cell c
6.9811
Å
α angle
111.06
°
β angle
111.06
°
γ angle
90.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPdPb3
Pb
3.00 · 60.0%
Sr
1.00 · 20.0%
Pd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0444
eV/atom
Formation energy
-0.3686
eV/atom
Corrected total energy
-19.8506
eV
Raw total energy
-19.8506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
1.3689
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

SrPdPb2 Pb

Computed at

2018-05-26 05:12:27

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: agm002189558).

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 agm002189558
data_agm002189558
_cell_length_a     4.98625
_cell_length_b     4.98625
_cell_length_c     6.98110
_cell_angle_alpha  111.05757
_cell_angle_beta   111.05757
_cell_angle_gamma  90.07052
_cell_volume       149.45891
_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 0.41586 0.41586 0.82912 1.00000
  Pb2 Pb 0.74454 0.24311 0.48851 1.00000
  Pb3 Pb 0.24311 0.74454 0.48851 1.00000
  Sr1 Sr 0.00107 0.00107 0.99874 1.00000
  Pd1 Pd 0.63643 0.63643 0.27713 1.00000
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