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NaP(WO4)2

Alexandria ALEX

Alex-ID: agm005285668 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
NaP(WO4)2
Alex-ID
agm005285668
Elements
4
Sites
24
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
338.90
ų
Cell a
5.4692
Å
Cell b
6.8630
Å
Cell c
9.1518
Å
α angle
80.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaP(WO4)2
Na
2.00 · 8.3%
P
2.00 · 8.3%
W
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-2.3201
eV/atom
Corrected total energy
-200.2837
eV
Raw total energy
-171.6430
eV

Electronic Structure

Indirect band gap
0.0844
eV
Direct band gap
0.0844
eV
DOS at Fermi level
0.5606
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D8_228_spg11

Decomposition

Na(WO3)3 Na4P2O7 NaP3(WO6)2 WO2

Computed at

2023-05-10 02:46:11.237371

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: agm005285668).

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 agm005285668
data_agm005285668
_cell_length_a     5.46924
_cell_length_b     6.86299
_cell_length_c     9.15179
_cell_angle_alpha  80.59809
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       338.90104
_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 0.25000 0.27010 0.56562 1.00000
  Na2 Na 0.75000 0.72990 0.43438 1.00000
  P1 P 0.25000 0.78013 0.62496 1.00000
  P2 P 0.75000 0.21987 0.37504 1.00000
  W1 W 0.75000 0.05236 0.75383 1.00000
  W2 W 0.25000 0.36063 0.90795 1.00000
  W3 W 0.75000 0.63937 0.09205 1.00000
  W4 W 0.25000 0.94764 0.24617 1.00000
  O1 O 0.01541 0.89231 0.65324 1.00000
  O2 O 0.51541 0.10769 0.34676 1.00000
  O3 O 0.25000 0.56831 0.71081 1.00000
  O4 O 0.00779 0.22172 0.80146 1.00000
  O5 O 0.49221 0.22172 0.80146 1.00000
  O6 O 0.75000 0.43169 0.28919 1.00000
  O7 O 0.98459 0.10769 0.34676 1.00000
  O8 O 0.00000 0.50000 0.00000 1.00000
  O9 O 0.25000 0.75711 0.45766 1.00000
  O10 O 0.48459 0.89231 0.65324 1.00000
  O11 O 0.75000 0.86177 0.92133 1.00000
  O12 O 0.50779 0.77828 0.19854 1.00000
  O13 O 0.99221 0.77828 0.19854 1.00000
  O14 O 0.50000 0.50000 0.00000 1.00000
  O15 O 0.75000 0.24289 0.54234 1.00000
  O16 O 0.25000 0.13823 0.07867 1.00000
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