Navigation

HEAS Data Platform · Materials Science Database

Na3SrPb2

Alexandria ALEX

Alex-ID: agm005698761 · Space group: C2/m (#12)

Basic Information

Formula
Na3SrPb2
Alex-ID
agm005698761
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.83
ų
Cell a
5.4159
Å
Cell b
8.4262
Å
Cell c
9.8245
Å
α angle
67.34
°
β angle
74.00
°
γ angle
71.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3SrPb2
Na
6.00 · 50.0%
Sr
2.00 · 16.7%
Pb
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-0.2584
eV/atom
Corrected total energy
-29.2275
eV
Raw total energy
-29.2275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
3.0563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_865_spg12

Decomposition

Na5Pb2 Na15Pb4 SrPb

Computed at

2023-08-22 22:22:37.363531

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: agm005698761).

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 agm005698761
data_agm005698761
_cell_length_a     5.41591
_cell_length_b     8.42622
_cell_length_c     9.82454
_cell_angle_alpha  67.33683
_cell_angle_beta   74.00036
_cell_angle_gamma  71.25407
_cell_volume       385.82599
_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 0.71721 0.11096 0.45463 1.00000
  Na2 Na 0.05462 0.26953 0.62124 1.00000
  Na3 Na 0.40193 0.47782 0.71832 1.00000
  Na4 Na 0.59807 0.52218 0.28168 1.00000
  Na5 Na 0.94538 0.73047 0.37876 1.00000
  Na6 Na 0.28279 0.88904 0.54537 1.00000
  Sr1 Sr 0.13759 0.75040 0.97441 1.00000
  Sr2 Sr 0.86241 0.24960 0.02559 1.00000
  Pb1 Pb 0.55956 0.05889 0.82199 1.00000
  Pb2 Pb 0.44044 0.94111 0.17801 1.00000
  Pb3 Pb 0.21701 0.31031 0.25567 1.00000
  Pb4 Pb 0.78299 0.68969 0.74433 1.00000
Get direct link