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Sr5In2Pb5

Alexandria ALEX

Alex-ID: agm005661407 · Space group: Immm (#71)

Basic Information

Formula
Sr5In2Pb5
Alex-ID
agm005661407
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
416.90
ų
Cell a
5.1553
Å
Cell b
9.5391
Å
Cell c
9.5593
Å
α angle
69.92
°
β angle
74.36
°
γ angle
74.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5In2Pb5
Sr
5.00 · 41.7%
In
2.00 · 16.7%
Pb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-0.4573
eV/atom
Corrected total energy
-38.0165
eV
Raw total energy
-38.0165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0554
eV
DOS at Fermi level
2.9300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_123_spg71

Decomposition

SrIn2 SrPb3 SrPb

Computed at

2023-06-19 08:57:56.234932

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: agm005661407).

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 agm005661407
data_agm005661407
_cell_length_a     5.15530
_cell_length_b     9.53908
_cell_length_c     9.55934
_cell_angle_alpha  69.92363
_cell_angle_beta   74.35672
_cell_angle_gamma  74.32263
_cell_volume       416.89546
_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 0.50000 1.00000
  Sr2 Sr 0.36033 0.33358 0.94576 1.00000
  Sr3 Sr 0.35902 0.94735 0.33460 1.00000
  Sr4 Sr 0.64098 0.05265 0.66540 1.00000
  Sr5 Sr 0.63967 0.66642 0.05424 1.00000
  In1 In 0.84330 0.65486 0.65855 1.00000
  In2 In 0.15670 0.34514 0.34145 1.00000
  Pb1 Pb 0.99884 0.70132 0.30099 1.00000
  Pb2 Pb 0.23081 0.76881 0.76958 1.00000
  Pb3 Pb 0.76919 0.23119 0.23042 1.00000
  Pb4 Pb 0.00116 0.29868 0.69901 1.00000
  Pb5 Pb 0.00000 0.00000 0.00000 1.00000
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