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Na2PbO2

Alexandria ALEX

Alex-ID: agm003397348 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Na2PbO2
Alex-ID
agm003397348
Elements
3
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
183.82
ų
Cell a
3.4720
Å
Cell b
6.0545
Å
Cell c
8.9152
Å
α angle
90.00
°
β angle
101.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2PbO2
Na
4.00 · 40.0%
Pb
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0411
eV/atom
Formation energy
-1.5455
eV/atom
Corrected total energy
-47.9810
eV
Raw total energy
-45.1718
eV

Electronic Structure

Indirect band gap
1.8762
eV
Direct band gap
2.1184
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_74_spg36

Decomposition

Na2PbO2

Computed at

2022-02-11 10:32:16.337439

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: agm003397348).

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 agm003397348
data_agm003397348
_cell_length_a     3.47198
_cell_length_b     6.05452
_cell_length_c     8.91515
_cell_angle_alpha  90.00000
_cell_angle_beta   101.22858
_cell_angle_gamma  90.00000
_cell_volume       183.81986
_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 0.10983 0.34136 0.21966 1.00000
  Na2 Na 0.24621 0.67289 0.49241 1.00000
  Na3 Na 0.75379 0.17289 0.50759 1.00000
  Na4 Na 0.89017 0.84136 0.78034 1.00000
  Pb1 Pb 0.58926 0.82822 0.17852 1.00000
  Pb2 Pb 0.41074 0.32822 0.82148 1.00000
  O1 O 0.65933 0.53644 0.31865 1.00000
  O2 O 0.15386 0.98668 0.30772 1.00000
  O3 O 0.84614 0.48668 0.69228 1.00000
  O4 O 0.34067 0.03644 0.68135 1.00000
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