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NaSr2Li2Pb5

Alexandria ALEX

Alex-ID: agm032124524 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
NaSr2Li2Pb5
Alex-ID
agm032124524
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
574.96
ų
Cell a
4.5757
Å
Cell b
11.2058
Å
Cell c
11.2133
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSr2Li2Pb5
Na
2.00 · 10.0%
Sr
4.00 · 20.0%
Li
4.00 · 20.0%
Pb
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.3635
eV/atom
Corrected total energy
-61.4040
eV
Raw total energy
-61.4040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
10.3786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

Sr3Li2Pb5 Li8Pb3 SrPb3 NaPb

Computed at

2025-02-07 08:48:55

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: agm032124524).

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 agm032124524
data_agm032124524
_cell_length_a     4.57572
_cell_length_b     11.20582
_cell_length_c     11.21332
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       574.95944
_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
  Na1 Na 0.00000 0.50000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.00000 0.17876 0.67889 1.00000
  Sr2 Sr 0.00000 0.82124 0.32111 1.00000
  Sr3 Sr 0.00000 0.67876 0.82111 1.00000
  Sr4 Sr 0.00000 0.32124 0.17889 1.00000
  Li1 Li 0.00000 0.61470 0.11454 1.00000
  Li2 Li 0.00000 0.38530 0.88546 1.00000
  Li3 Li 0.00000 0.11470 0.38546 1.00000
  Li4 Li 0.00000 0.88530 0.61454 1.00000
  Pb1 Pb 0.50000 0.71297 0.56848 1.00000
  Pb2 Pb 0.50000 0.28703 0.43152 1.00000
  Pb3 Pb 0.50000 0.56869 0.28677 1.00000
  Pb4 Pb 0.50000 0.21297 0.93152 1.00000
  Pb5 Pb 0.50000 0.43131 0.71323 1.00000
  Pb6 Pb 0.50000 0.78703 0.06848 1.00000
  Pb7 Pb 0.50000 0.06869 0.21323 1.00000
  Pb8 Pb 0.50000 0.93131 0.78677 1.00000
  Pb9 Pb 0.50000 0.00000 0.50000 1.00000
  Pb10 Pb 0.50000 0.50000 0.00000 1.00000
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