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NaPa(AsO3)2

Alexandria ALEX

Alex-ID: agm059145402 · Space group: Pnnm (#58)

Basic Information

Formula
NaPa(AsO3)2
Alex-ID
agm059145402
Elements
4
Sites
20
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
350.87
ų
Cell a
5.9488
Å
Cell b
5.9072
Å
Cell c
9.9846
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPa(AsO3)2
Na
2.00 · 10.0%
Pa
2.00 · 10.0%
As
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-2.5940
eV/atom
Corrected total energy
-151.6123
eV
Raw total energy
-143.1849
eV

Electronic Structure

Indirect band gap
2.6071
eV
Direct band gap
2.6162
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_337_spg14

Decomposition

NaPa3O8 As2O3 NaAsO2

Computed at

2025-02-21 18:14:30

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: agm059145402).

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 agm059145402
data_agm059145402
_cell_length_a     5.94882
_cell_length_b     5.90720
_cell_length_c     9.98461
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       350.86828
_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 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.50000 1.00000
  Pa1 Pa 0.50000 0.00000 0.50000 1.00000
  Pa2 Pa 0.00000 0.50000 0.00000 1.00000
  As1 As 0.50000 0.57851 0.19436 1.00000
  As2 As 0.00000 0.07851 0.30564 1.00000
  As3 As 0.00000 0.92149 0.69436 1.00000
  As4 As 0.50000 0.42149 0.80564 1.00000
  O1 O 0.22550 0.79938 0.59394 1.00000
  O2 O 0.27450 0.70062 0.09394 1.00000
  O3 O 0.50000 0.78487 0.32878 1.00000
  O4 O 0.00000 0.28487 0.17122 1.00000
  O5 O 0.22550 0.20062 0.40606 1.00000
  O6 O 0.27450 0.29938 0.90606 1.00000
  O7 O 0.72550 0.70062 0.09394 1.00000
  O8 O 0.77450 0.79938 0.59394 1.00000
  O9 O 0.00000 0.71513 0.82878 1.00000
  O10 O 0.72550 0.29938 0.90606 1.00000
  O11 O 0.50000 0.21513 0.67122 1.00000
  O12 O 0.77450 0.20062 0.40606 1.00000
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