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Sr2In3Pb2

Alexandria ALEX

Alex-ID: agm005560894 · Space group: C2/m (#12)

Basic Information

Formula
Sr2In3Pb2
Alex-ID
agm005560894
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.48
ų
Cell a
4.8907
Å
Cell b
6.5564
Å
Cell c
7.7903
Å
α angle
104.24
°
β angle
90.00
°
γ angle
111.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2In3Pb2
Sr
2.00 · 28.6%
In
3.00 · 42.9%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-0.3280
eV/atom
Corrected total energy
-21.4003
eV
Raw total energy
-21.4003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9500
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_207_spg12

Decomposition

SrIn2 SrPb3 In

Computed at

2023-06-09 22:32:04.089711

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: agm005560894).

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 agm005560894
data_agm005560894
_cell_length_a     4.89066
_cell_length_b     6.55643
_cell_length_c     7.79031
_cell_angle_alpha  104.23887
_cell_angle_beta   90.00001
_cell_angle_gamma  111.89861
_cell_volume       223.48195
_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 0.86954 0.73907 0.23358 1.00000
  Sr2 Sr 0.13046 0.26093 0.76642 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.60171 0.20341 0.42596 1.00000
  In3 In 0.39829 0.79659 0.57404 1.00000
  Pb1 Pb 0.83179 0.66359 0.76103 1.00000
  Pb2 Pb 0.16821 0.33641 0.23897 1.00000
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