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NaPb(SeO4)2

Alexandria ALEX

Alex-ID: agm004874035 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
NaPb(SeO4)2
Alex-ID
agm004874035
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
190.28
ų
Cell a
5.2180
Å
Cell b
5.2180
Å
Cell c
8.6135
Å
α angle
72.37
°
β angle
72.37
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPb(SeO4)2
Na
1.00 · 8.3%
Pb
1.00 · 8.3%
Se
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1045
eV/atom
Formation energy
-1.2941
eV/atom
Corrected total energy
-67.2038
eV
Raw total energy
-61.5855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1642
eV
DOS at Fermi level
5.2574
Total magnetisation
0.6015
μB

Additional Information

Prototype ID

ABC2D8_327_spg155

Decomposition

Na2Se2O7 PbSeO4 NaO8 SeO2

Computed at

2023-01-06 05:03:54.893051

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: agm004874035).

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 agm004874035
data_agm004874035
_cell_length_a     5.21800
_cell_length_b     5.21800
_cell_length_c     8.61353
_cell_angle_alpha  72.36840
_cell_angle_beta   72.36840
_cell_angle_gamma  60.00000
_cell_volume       190.27673
_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
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.74627 0.74627 0.76118 1.00000
  Se2 Se 0.25373 0.25373 0.23882 1.00000
  O1 O 0.67821 0.67821 0.96536 1.00000
  O2 O 0.32179 0.32179 0.03464 1.00000
  O3 O 0.54210 0.21519 0.31033 1.00000
  O4 O 0.78481 0.45790 0.68967 1.00000
  O5 O 0.06762 0.78481 0.68967 1.00000
  O6 O 0.21519 0.93238 0.31033 1.00000
  O7 O 0.93238 0.54210 0.31033 1.00000
  O8 O 0.45790 0.06762 0.68967 1.00000
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