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Sr3(In2Pb)2

Alexandria ALEX

Alex-ID: agm005656767 · Space group: C2/m (#12)

Basic Information

Formula
Sr3(In2Pb)2
Alex-ID
agm005656767
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.78
ų
Cell a
5.0283
Å
Cell b
6.7650
Å
Cell c
9.9775
Å
α angle
68.65
°
β angle
75.41
°
γ angle
68.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(In2Pb)2
Sr
3.00 · 33.3%
In
4.00 · 44.4%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
-0.3859
eV/atom
Corrected total energy
-27.0365
eV
Raw total energy
-27.0365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1460
eV
DOS at Fermi level
2.8361
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

SrIn2 SrPb3 SrPb

Computed at

2023-06-29 00:29:14.457242

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: agm005656767).

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 agm005656767
data_agm005656767
_cell_length_a     5.02833
_cell_length_b     6.76495
_cell_length_c     9.97746
_cell_angle_alpha  68.64934
_cell_angle_beta   75.40504
_cell_angle_gamma  68.18283
_cell_volume       290.77931
_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 0.31554 0.71555 0.65336 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Sr3 Sr 0.68446 0.28445 0.34664 1.00000
  In1 In 0.24922 0.42248 0.07908 1.00000
  In2 In 0.75078 0.57752 0.92092 1.00000
  In3 In 0.99696 0.34980 0.65628 1.00000
  In4 In 0.00304 0.65020 0.34372 1.00000
  Pb1 Pb 0.38191 0.94531 0.29086 1.00000
  Pb2 Pb 0.61809 0.05469 0.70914 1.00000
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