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NaPb2S9

Alexandria ALEX

Alex-ID: agm101522751 · Space group: P1 (#1)

Basic Information

Formula
NaPb2S9
Alex-ID
agm101522751
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
357.04
ų
Cell a
4.3616
Å
Cell b
9.5704
Å
Cell c
9.8543
Å
α angle
118.86
°
β angle
84.45
°
γ angle
88.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPb2S9
Na
1.00 · 8.3%
Pb
2.00 · 16.7%
S
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0606
eV/atom
Formation energy
-0.7277
eV/atom
Corrected total energy
-54.6146
eV
Raw total energy
-48.6434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4678
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_873_spg6

Decomposition

PbS13 Na2S5 PbS

Computed at

2025-05-23 19:45:19

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: agm101522751).

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 agm101522751
data_agm101522751
_cell_length_a     4.36159
_cell_length_b     9.57038
_cell_length_c     9.85431
_cell_angle_alpha  118.86280
_cell_angle_beta   84.45468
_cell_angle_gamma  88.07975
_cell_volume       357.03709
_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 0.92709 0.82400 0.94584 1.00000
  Pb1 Pb 0.84942 0.80885 0.31954 1.00000
  Pb2 Pb 0.59853 0.36756 0.98947 1.00000
  S1 S 0.64983 0.79907 0.66731 1.00000
  S2 S 0.21761 0.14644 0.75009 1.00000
  S3 S 0.04943 0.57669 0.02160 1.00000
  S4 S 0.38481 0.91743 0.17072 1.00000
  S5 S 0.42761 0.16257 0.27787 1.00000
  S6 S 0.42554 0.60141 0.53203 1.00000
  S7 S 0.32771 0.99028 0.82695 1.00000
  S8 S 0.34596 0.60598 0.33011 1.00000
  S9 S 0.79647 0.19971 0.16847 1.00000
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