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HEAS Data Platform · Materials Science Database

P4WO12

Alexandria ALEX

Alex-ID: agm005279161 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
P4WO12
Alex-ID
agm005279161
Elements
3
Sites
34
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
473.11
ų
Cell a
7.4503
Å
Cell b
7.4503
Å
Cell c
10.5815
Å
α angle
65.34
°
β angle
65.34
°
γ angle
69.12
°

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
0.0136
eV/atom
Formation energy
-2.4758
eV/atom
Corrected total energy
-272.3594
eV
Raw total energy
-246.8025
eV

Electronic Structure

Indirect band gap
2.9519
eV
Direct band gap
2.9628
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB4C12_23_spg15

Decomposition

P2WO7 P2O5

Computed at

2024-10-14 01:45:03

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: agm005279161).

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 agm005279161
data_agm005279161
_cell_length_a     7.45027
_cell_length_b     7.45027
_cell_length_c     10.58149
_cell_angle_alpha  65.33521
_cell_angle_beta   65.33521
_cell_angle_gamma  69.12461
_cell_volume       473.10699
_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 0.28695 0.31392 0.68366 1.00000
  P2 P 0.25852 0.73682 0.47801 1.00000
  P3 P 0.26318 0.74148 0.02199 1.00000
  P4 P 0.31392 0.28695 0.18366 1.00000
  P5 P 0.68608 0.71305 0.81634 1.00000
  P6 P 0.73682 0.25852 0.97801 1.00000
  P7 P 0.74148 0.26318 0.52199 1.00000
  P8 P 0.71305 0.68608 0.31634 1.00000
  W1 W 0.04558 0.95442 0.75000 1.00000
  W2 W 0.95442 0.04558 0.25000 1.00000
  O1 O 0.80844 0.63643 0.17933 1.00000
  O2 O 0.80320 0.24332 0.09930 1.00000
  O3 O 0.46905 0.74761 0.35346 1.00000
  O4 O 0.24332 0.80320 0.59930 1.00000
  O5 O 0.25592 0.50198 0.53794 1.00000
  O6 O 0.23422 0.14408 0.67022 1.00000
  O7 O 0.50198 0.25592 0.03794 1.00000
  O8 O 0.36357 0.19156 0.32067 1.00000
  O9 O 0.09773 0.84634 0.40451 1.00000
  O10 O 0.85592 0.76578 0.82978 1.00000
  O11 O 0.25239 0.53095 0.14654 1.00000
  O12 O 0.15366 0.90227 0.09549 1.00000
  O13 O 0.84634 0.09773 0.90451 1.00000
  O14 O 0.74761 0.46905 0.85346 1.00000
  O15 O 0.14408 0.23422 0.17022 1.00000
  O16 O 0.90227 0.15366 0.59549 1.00000
  O17 O 0.63643 0.80844 0.67933 1.00000
  O18 O 0.49802 0.74408 0.96206 1.00000
  O19 O 0.76578 0.85592 0.32978 1.00000
  O20 O 0.74408 0.49802 0.46206 1.00000
  O21 O 0.75668 0.19680 0.40070 1.00000
  O22 O 0.53095 0.25239 0.64654 1.00000
  O23 O 0.19680 0.75668 0.90070 1.00000
  O24 O 0.19156 0.36357 0.82067 1.00000
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