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Sr2(Li2Pb3)3

Alexandria ALEX

Alex-ID: agm005657549 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Sr2(Li2Pb3)3
Alex-ID
agm005657549
Elements
3
Sites
17
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
504.83
ų
Cell a
6.5593
Å
Cell b
6.5593
Å
Cell c
13.5487
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2(Li2Pb3)3
Sr
2.00 · 11.8%
Li
6.00 · 35.3%
Pb
9.00 · 52.9%

Energy & Stability

Energy above hull
0.1328
eV/atom
Formation energy
-0.1975
eV/atom
Corrected total energy
-51.5944
eV
Raw total energy
-51.5944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0330
eV
DOS at Fermi level
12.7370
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B6C9_22_spg191

Decomposition

Li2Pb SrPb3

Computed at

2023-06-18 19:56:32.250878

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: agm005657549).

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 agm005657549
data_agm005657549
_cell_length_a     6.55928
_cell_length_b     6.55928
_cell_length_c     13.54871
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       504.82519
_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 0.00000 0.00000 0.66599 1.00000
  Sr2 Sr 0.00000 0.00000 0.33401 1.00000
  Li1 Li 0.33333 0.66667 0.00000 1.00000
  Li2 Li 0.66667 0.33333 0.00000 1.00000
  Li3 Li 0.33333 0.66667 0.66454 1.00000
  Li4 Li 0.66667 0.33333 0.66454 1.00000
  Li5 Li 0.66667 0.33333 0.33546 1.00000
  Li6 Li 0.33333 0.66667 0.33546 1.00000
  Pb1 Pb 0.50000 0.00000 0.83085 1.00000
  Pb2 Pb 0.00000 0.50000 0.83085 1.00000
  Pb3 Pb 0.50000 0.50000 0.83085 1.00000
  Pb4 Pb 0.50000 0.00000 0.16915 1.00000
  Pb5 Pb 0.00000 0.50000 0.16915 1.00000
  Pb6 Pb 0.50000 0.50000 0.16915 1.00000
  Pb7 Pb 0.50000 0.00000 0.50000 1.00000
  Pb8 Pb 0.00000 0.50000 0.50000 1.00000
  Pb9 Pb 0.50000 0.50000 0.50000 1.00000
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