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P3(WO6)2

Alexandria ALEX

Alex-ID: agm003242539 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
P3(WO6)2
Alex-ID
agm003242539
Elements
3
Sites
34
Space group
R-3 (#148)
Crystal system
trigonal
Volume
497.41
ų
Cell a
9.0822
Å
Cell b
9.0822
Å
Cell c
9.0822
Å
α angle
57.35
°
β angle
57.35
°
γ angle
57.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P3(WO6)2
P
6.00 · 17.6%
W
4.00 · 11.8%
O
24.00 · 70.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.5007
eV/atom
Corrected total energy
-288.2919
eV
Raw total energy
-254.0329
eV

Electronic Structure

Indirect band gap
2.0557
eV
Direct band gap
2.0557
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

A2B3C12_5_spg155

Decomposition

P3(WO6)2

Computed at

2021-12-26 17:34:04.422472

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: agm003242539).

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 agm003242539
data_agm003242539
_cell_length_a     9.08224
_cell_length_b     9.08224
_cell_length_c     9.08224
_cell_angle_alpha  57.34822
_cell_angle_beta   57.34822
_cell_angle_gamma  57.34822
_cell_volume       497.40789
_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
  P1 P 0.24766 0.53417 0.96679 1.00000
  P2 P 0.96679 0.24766 0.53417 1.00000
  P3 P 0.53417 0.96679 0.24766 1.00000
  P4 P 0.46583 0.03321 0.75234 1.00000
  P5 P 0.03321 0.75234 0.46583 1.00000
  P6 P 0.75234 0.46583 0.03321 1.00000
  W1 W 0.85678 0.85678 0.85678 1.00000
  W2 W 0.64514 0.64514 0.64514 1.00000
  W3 W 0.35486 0.35486 0.35486 1.00000
  W4 W 0.14322 0.14322 0.14322 1.00000
  O1 O 0.76217 0.48784 0.84921 1.00000
  O2 O 0.48784 0.84921 0.76217 1.00000
  O3 O 0.84921 0.76217 0.48784 1.00000
  O4 O 0.43677 0.53200 0.81080 1.00000
  O5 O 0.09097 0.72074 0.91088 1.00000
  O6 O 0.20359 0.37537 0.99453 1.00000
  O7 O 0.91088 0.09097 0.72074 1.00000
  O8 O 0.81080 0.43677 0.53200 1.00000
  O9 O 0.53200 0.81080 0.43677 1.00000
  O10 O 0.62463 0.00547 0.79641 1.00000
  O11 O 0.27926 0.08912 0.90903 1.00000
  O12 O 0.00547 0.79641 0.62463 1.00000
  O13 O 0.99453 0.20359 0.37537 1.00000
  O14 O 0.72074 0.91088 0.09097 1.00000
  O15 O 0.37537 0.99453 0.20359 1.00000
  O16 O 0.46800 0.18920 0.56323 1.00000
  O17 O 0.18920 0.56323 0.46800 1.00000
  O18 O 0.08912 0.90903 0.27926 1.00000
  O19 O 0.79641 0.62463 0.00547 1.00000
  O20 O 0.90903 0.27926 0.08912 1.00000
  O21 O 0.56323 0.46800 0.18920 1.00000
  O22 O 0.15079 0.23783 0.51216 1.00000
  O23 O 0.51216 0.15079 0.23783 1.00000
  O24 O 0.23783 0.51216 0.15079 1.00000
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