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Sr6In5Pb

Alexandria ALEX

Alex-ID: agm006115217 · Space group: Cmmm (#65)

Basic Information

Formula
Sr6In5Pb
Alex-ID
agm006115217
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
407.28
ų
Cell a
5.7519
Å
Cell b
8.1783
Å
Cell c
9.1230
Å
α angle
90.00
°
β angle
71.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6In5Pb
Pb
1.00 · 8.3%
Sr
6.00 · 50.0%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-0.4349
eV/atom
Corrected total energy
-32.9123
eV
Raw total energy
-32.9123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9264
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Sr3In5 Sr2Pb SrIn

Computed at

2023-09-09 02:33:25.493855

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: agm006115217).

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 agm006115217
data_agm006115217
_cell_length_a     5.75193
_cell_length_b     8.17832
_cell_length_c     9.12303
_cell_angle_alpha  90.00001
_cell_angle_beta   71.62456
_cell_angle_gamma  90.00003
_cell_volume       407.27515
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.83381 0.74875 0.33238 1.00000
  Sr2 Sr 0.83381 0.25125 0.33238 1.00000
  Sr3 Sr 0.50000 0.24883 1.00000 1.00000
  Sr4 Sr 0.50000 0.75117 0.00000 1.00000
  Sr5 Sr 0.16619 0.74875 0.66762 1.00000
  Sr6 Sr 0.16619 0.25125 0.66762 1.00000
  In1 In 0.66731 0.50000 0.66538 1.00000
  In2 In 0.32814 0.00000 0.34372 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.67186 1.00000 0.65628 1.00000
  In5 In 0.33269 0.50000 0.33462 1.00000
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