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Na3(SrPb)2

Alexandria ALEX

Alex-ID: agm009765352 · Space group: C2/m (#12)

Basic Information

Formula
Na3(SrPb)2
Alex-ID
agm009765352
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.64
ų
Cell a
6.5294
Å
Cell b
6.5294
Å
Cell c
8.5411
Å
α angle
81.04
°
β angle
81.04
°
γ angle
46.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(SrPb)2
Na
3.00 · 42.9%
Sr
2.00 · 28.6%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
-0.2758
eV/atom
Corrected total energy
-16.6835
eV
Raw total energy
-16.6835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4259
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_0_spg12

Decomposition

Na2SrPb SrPb

Computed at

2024-03-07 04:33:56.769346

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: agm009765352).

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 agm009765352
data_agm009765352
_cell_length_a     6.52941
_cell_length_b     6.52941
_cell_length_c     8.54115
_cell_angle_alpha  81.03503
_cell_angle_beta   81.03503
_cell_angle_gamma  46.11242
_cell_volume       258.64304
_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 0.30887 0.30887 0.36883 1.00000
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Na3 Na 0.69113 0.69113 0.63117 1.00000
  Sr1 Sr 0.62060 0.62060 0.12435 1.00000
  Sr2 Sr 0.37940 0.37940 0.87565 1.00000
  Pb1 Pb 0.09320 0.09320 0.83371 1.00000
  Pb2 Pb 0.90680 0.90680 0.16629 1.00000
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