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NaAs2(PbO3)2

Alexandria ALEX

Alex-ID: agm004577201 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
NaAs2(PbO3)2
Alex-ID
agm004577201
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.58
ų
Cell a
5.6894
Å
Cell b
6.1602
Å
Cell c
8.2071
Å
α angle
128.02
°
β angle
90.00
°
γ angle
117.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAs2(PbO3)2
Na
1.00 · 9.1%
As
2.00 · 18.2%
Pb
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1435
eV/atom
Formation energy
-1.6077
eV/atom
Corrected total energy
-65.4682
eV
Raw total energy
-61.2544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6280
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_21_spg2

Decomposition

NaAsPbO4 As2Pb2O5 Na3AsO4 PbO

Computed at

2022-06-24 18:14:53.139431

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: agm004577201).

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 agm004577201
data_agm004577201
_cell_length_a     5.68937
_cell_length_b     6.16016
_cell_length_c     8.20715
_cell_angle_alpha  128.02161
_cell_angle_beta   90.00000
_cell_angle_gamma  117.50250
_cell_volume       183.58222
_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 0.50000 0.00000 0.50000 1.00000
  As1 As 0.90772 0.81544 0.65284 1.00000
  As2 As 0.09228 0.18456 0.34716 1.00000
  Pb1 Pb 0.69729 0.39459 0.09909 1.00000
  Pb2 Pb 0.30271 0.60541 0.90091 1.00000
  O1 O 0.81247 0.62494 0.75291 1.00000
  O2 O 0.17043 0.87477 0.22075 1.00000
  O3 O 0.29567 0.12523 0.77925 1.00000
  O4 O 0.82957 0.12523 0.77925 1.00000
  O5 O 0.70433 0.87477 0.22075 1.00000
  O6 O 0.18753 0.37506 0.24709 1.00000
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