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Na6SrPb2

Alexandria ALEX

Alex-ID: agm005750445 · Space group: P-3m1 (#164)

Basic Information

Formula
Na6SrPb2
Alex-ID
agm005750445
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
277.31
ų
Cell a
5.6013
Å
Cell b
5.6015
Å
Cell c
10.2054
Å
α angle
89.97
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na6SrPb2
Na
6.00 · 66.7%
Sr
1.00 · 11.1%
Pb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0477
eV/atom
Formation energy
-0.1549
eV/atom
Corrected total energy
-18.4146
eV
Raw total energy
-18.4146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
2.3963
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_925_spg164

Decomposition

Na2SrPb Na15Pb4 Na

Computed at

2023-07-08 19:32:34.242500

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: agm005750445).

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 agm005750445
data_agm005750445
_cell_length_a     5.60133
_cell_length_b     5.60153
_cell_length_c     10.20540
_cell_angle_alpha  89.96683
_cell_angle_beta   89.99994
_cell_angle_gamma  119.99879
_cell_volume       277.30890
_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 0.66671 0.33342 0.95579 1.00000
  Na2 Na 0.33329 0.66658 0.04421 1.00000
  Na3 Na 0.00004 0.00008 0.16783 1.00000
  Na4 Na 0.33338 0.66677 0.35971 1.00000
  Na5 Na 0.99996 0.99992 0.83217 1.00000
  Na6 Na 0.66662 0.33323 0.64029 1.00000
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.33324 0.66647 0.71204 1.00000
  Pb2 Pb 0.66676 0.33353 0.28796 1.00000
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