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Na(SrPb3)2

Alexandria ALEX

Alex-ID: agm005693557 · Space group: P-3m1 (#164)

Basic Information

Formula
Na(SrPb3)2
Alex-ID
agm005693557
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
298.08
ų
Cell a
6.6246
Å
Cell b
7.1963
Å
Cell c
7.2141
Å
α angle
119.92
°
β angle
89.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(SrPb3)2
Na
1.00 · 11.1%
Sr
2.00 · 22.2%
Pb
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0677
eV/atom
Formation energy
-0.2675
eV/atom
Corrected total energy
-29.3555
eV
Raw total energy
-29.3555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

SrPb3 SrPb NaPb

Computed at

2023-07-08 20:25:59.330237

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: agm005693557).

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 agm005693557
data_agm005693557
_cell_length_a     6.62460
_cell_length_b     7.19631
_cell_length_c     7.21406
_cell_angle_alpha  119.91870
_cell_angle_beta   89.96658
_cell_angle_gamma  89.99999
_cell_volume       298.08146
_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 0.00000 0.00000 1.00000
  Sr1 Sr 0.17906 0.66639 0.33278 1.00000
  Sr2 Sr 0.82094 0.33361 0.66722 1.00000
  Pb1 Pb 0.67585 0.81913 0.18145 1.00000
  Pb2 Pb 0.67682 0.81883 0.63767 1.00000
  Pb3 Pb 0.67585 0.36232 0.18145 1.00000
  Pb4 Pb 0.32415 0.18087 0.81855 1.00000
  Pb5 Pb 0.32318 0.18117 0.36233 1.00000
  Pb6 Pb 0.32415 0.63768 0.81855 1.00000
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