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HEAS Data Platform · Materials Science Database

Sr3Ag6Pb5

Alexandria ALEX

Alex-ID: agm005707775 · Space group: Immm (#71)

Basic Information

Formula
Sr3Ag6Pb5
Alex-ID
agm005707775
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
378.05
ų
Cell a
4.8685
Å
Cell b
9.3055
Å
Cell c
9.3055
Å
α angle
71.30
°
β angle
74.84
°
γ angle
74.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ag6Pb5
Sr
3.00 · 21.4%
Ag
6.00 · 42.9%
Pb
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-0.2416
eV/atom
Corrected total energy
-44.0995
eV
Raw total energy
-44.0995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0305
eV
DOS at Fermi level
9.4678
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_14_spg71

Decomposition

SrAg4Pb SrAgPb SrPb3

Computed at

2023-06-30 13:51:29.701636

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: agm005707775).

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 agm005707775
data_agm005707775
_cell_length_a     4.86847
_cell_length_b     9.30547
_cell_length_c     9.30547
_cell_angle_alpha  71.29807
_cell_angle_beta   74.83546
_cell_angle_gamma  74.83546
_cell_volume       378.05440
_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 0.00000 0.00000 1.00000
  Sr2 Sr 0.68395 0.31605 0.31605 1.00000
  Sr3 Sr 0.31605 0.68395 0.68395 1.00000
  Ag1 Ag 0.50000 0.71223 0.28777 1.00000
  Ag2 Ag 0.50000 0.28777 0.71223 1.00000
  Ag3 Ag 0.88249 0.39357 0.84144 1.00000
  Ag4 Ag 0.11751 0.60643 0.15856 1.00000
  Ag5 Ag 0.88249 0.84144 0.39357 1.00000
  Ag6 Ag 0.11751 0.15856 0.60643 1.00000
  Pb1 Pb 0.67867 0.67305 0.96960 1.00000
  Pb2 Pb 0.32133 0.32695 0.03040 1.00000
  Pb3 Pb 0.67867 0.96960 0.67305 1.00000
  Pb4 Pb 0.32133 0.03040 0.32695 1.00000
  Pb5 Pb 0.00000 0.50000 0.50000 1.00000
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