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Sr3(AgPb)4

Alexandria ALEX

Alex-ID: agm005695937 · Space group: Immm (#71)

Basic Information

Formula
Sr3(AgPb)4
Alex-ID
agm005695937
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
314.68
ų
Cell a
4.9642
Å
Cell b
7.8155
Å
Cell c
9.3390
Å
α angle
114.74
°
β angle
105.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(AgPb)4
Sr
3.00 · 27.3%
Ag
4.00 · 36.4%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-0.2970
eV/atom
Corrected total energy
-34.5737
eV
Raw total energy
-34.5737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
7.2558
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

SrAg4Pb SrAgPb SrPb3

Computed at

2023-06-29 22:47:42.116686

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: agm005695937).

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 agm005695937
data_agm005695937
_cell_length_a     4.96420
_cell_length_b     7.81551
_cell_length_c     9.33900
_cell_angle_alpha  114.73577
_cell_angle_beta   105.41322
_cell_angle_gamma  90.00000
_cell_volume       314.68186
_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 0.12978 0.12978 0.25956 1.00000
  Sr2 Sr 0.87022 0.87022 0.74044 1.00000
  Sr3 Sr 0.00000 0.50000 0.00000 1.00000
  Ag1 Ag 0.32963 0.14228 0.65926 1.00000
  Ag2 Ag 0.67037 0.48302 0.34074 1.00000
  Ag3 Ag 0.67037 0.85772 0.34074 1.00000
  Ag4 Ag 0.32963 0.51698 0.65926 1.00000
  Pb1 Pb 0.21965 0.71965 0.43930 1.00000
  Pb2 Pb 0.78035 0.28035 0.56070 1.00000
  Pb3 Pb 0.50000 0.80599 1.00000 1.00000
  Pb4 Pb 0.50000 0.19401 0.00000 1.00000
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