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Na8PbO4

Alexandria ALEX

Alex-ID: agm097740962 · Space group: Amm2 (#38)

Basic Information

Formula
Na8PbO4
Alex-ID
agm097740962
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
276.43
ų
Cell a
3.5498
Å
Cell b
9.8413
Å
Cell c
8.8618
Å
α angle
63.24
°
β angle
90.00
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8PbO4
Na
8.00 · 61.5%
Pb
1.00 · 7.7%
O
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1532
eV/atom
Formation energy
-1.1799
eV/atom
Corrected total energy
-49.4322
eV
Raw total energy
-46.6231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
3.0061
Total magnetisation
0.2580
μB

Additional Information

Prototype ID

AB4C8_1300_spg6

Decomposition

Na2O NaPb3 Na2PbO2

Computed at

2025-06-17 19:10:17

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: agm097740962).

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 agm097740962
data_agm097740962
_cell_length_a     3.54976
_cell_length_b     9.84127
_cell_length_c     8.86177
_cell_angle_alpha  63.24499
_cell_angle_beta   89.99793
_cell_angle_gamma  90.04898
_cell_volume       276.43460
_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 0.26795 0.14202 0.24461 1.00000
  Na2 Na 0.26968 0.64977 0.13671 1.00000
  Na3 Na 0.26946 0.52413 0.69946 1.00000
  Na4 Na 0.26796 0.14191 0.53633 1.00000
  Na5 Na 0.76983 0.74486 0.34311 1.00000
  Na6 Na 0.76903 0.41767 0.43920 1.00000
  Na7 Na 0.76899 0.41771 0.06618 1.00000
  Na8 Na 0.76979 0.74488 0.83517 1.00000
  Pb1 Pb 0.27037 0.01069 0.95615 1.00000
  O1 O 0.76995 0.83653 0.04336 1.00000
  O2 O 0.26937 0.57320 0.92298 1.00000
  O3 O 0.26941 0.57323 0.42694 1.00000
  O4 O 0.76821 0.22338 0.34981 1.00000
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