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P4WO12

Alexandria ALEX

Alex-ID: agm005259156 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
P4WO12
Alex-ID
agm005259156
Elements
3
Sites
34
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
471.04
ų
Cell a
7.5092
Å
Cell b
7.5092
Å
Cell c
10.1433
Å
α angle
67.59
°
β angle
67.59
°
γ angle
68.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P4WO12
P
8.00 · 23.5%
W
2.00 · 5.9%
O
24.00 · 70.6%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-2.4616
eV/atom
Corrected total energy
-271.8751
eV
Raw total energy
-246.3181
eV

Electronic Structure

Indirect band gap
3.1901
eV
Direct band gap
3.1901
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9723
μB

Additional Information

Prototype ID

AB4C12_11_spg15

Decomposition

P2WO7 P2O5

Computed at

2024-10-14 02:43:57

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: agm005259156).

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 agm005259156
data_agm005259156
_cell_length_a     7.50920
_cell_length_b     7.50920
_cell_length_c     10.14335
_cell_angle_alpha  67.58831
_cell_angle_beta   67.58831
_cell_angle_gamma  68.05074
_cell_volume       471.04107
_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 0.73591 0.25370 0.47145 1.00000
  P2 P 0.74630 0.26409 0.02855 1.00000
  P3 P 0.68237 0.66617 0.80757 1.00000
  P4 P 0.25370 0.73591 0.97145 1.00000
  P5 P 0.26409 0.74630 0.52855 1.00000
  P6 P 0.33383 0.31763 0.69243 1.00000
  P7 P 0.66617 0.68237 0.30757 1.00000
  P8 P 0.31763 0.33383 0.19243 1.00000
  W1 W 0.50000 0.00000 0.00000 1.00000
  W2 W 0.00000 0.50000 0.50000 1.00000
  O1 O 0.65167 0.46043 0.34940 1.00000
  O2 O 0.21589 0.34713 0.35025 1.00000
  O3 O 0.78411 0.65287 0.64975 1.00000
  O4 O 0.81824 0.32216 0.55733 1.00000
  O5 O 0.32216 0.81824 0.05733 1.00000
  O6 O 0.46043 0.65167 0.84940 1.00000
  O7 O 0.31810 0.14902 0.16596 1.00000
  O8 O 0.21083 0.52500 0.08344 1.00000
  O9 O 0.52500 0.21083 0.58344 1.00000
  O10 O 0.09000 0.85426 0.90485 1.00000
  O11 O 0.34833 0.53957 0.65060 1.00000
  O12 O 0.34713 0.21589 0.85025 1.00000
  O13 O 0.85098 0.68190 0.33404 1.00000
  O14 O 0.14574 0.91000 0.59515 1.00000
  O15 O 0.85426 0.09000 0.40485 1.00000
  O16 O 0.67784 0.18176 0.94267 1.00000
  O17 O 0.65287 0.78411 0.14975 1.00000
  O18 O 0.18176 0.67784 0.44267 1.00000
  O19 O 0.91000 0.14574 0.09515 1.00000
  O20 O 0.47500 0.78917 0.41656 1.00000
  O21 O 0.78917 0.47500 0.91656 1.00000
  O22 O 0.68190 0.85098 0.83404 1.00000
  O23 O 0.53957 0.34833 0.15060 1.00000
  O24 O 0.14902 0.31810 0.66596 1.00000
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