Navigation

HEAS Data Platform · Materials Science Database

Sr5Pb4Au

Alexandria ALEX

Alex-ID: agm006118824 · Space group: P4/mmm (#123)

Basic Information

Formula
Sr5Pb4Au
Alex-ID
agm006118824
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
331.74
ų
Cell a
3.8258
Å
Cell b
3.8258
Å
Cell c
22.6649
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5Pb4Au
Sr
5.00 · 50.0%
Pb
4.00 · 40.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
-0.5743
eV/atom
Corrected total energy
-32.3013
eV
Raw total energy
-32.3013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_148_spg123

Decomposition

SrPb SrAu

Computed at

2023-10-18 04:34:59

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: agm006118824).

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 agm006118824
data_agm006118824
_cell_length_a     3.82579
_cell_length_b     3.82579
_cell_length_c     22.66494
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       331.73855
_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 0.50000 0.50000 0.08502 1.00000
  Sr2 Sr 0.50000 0.50000 0.29047 1.00000
  Sr3 Sr 0.50000 0.50000 0.50000 1.00000
  Sr4 Sr 0.50000 0.50000 0.70953 1.00000
  Sr5 Sr 0.50000 0.50000 0.91498 1.00000
  Pb1 Pb 0.00000 0.00000 0.18685 1.00000
  Pb2 Pb 0.00000 0.00000 0.39560 1.00000
  Pb3 Pb 0.00000 1.00000 0.60440 1.00000
  Pb4 Pb 0.00000 1.00000 0.81315 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
Get direct link