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P3W2

Alexandria ALEX

Alex-ID: agm005506468 · Space group: Fdd2 (#43)

Basic Information

Formula
P3W2
Alex-ID
agm005506468
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
156.68
ų
Cell a
8.3471
Å
Cell b
6.9004
Å
Cell c
5.7149
Å
α angle
82.27
°
β angle
55.00
°
γ angle
42.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P3W2
P
6.00 · 60.0%
W
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3668
eV/atom
Formation energy
-0.0231
eV/atom
Corrected total energy
-84.5029
eV
Raw total energy
-84.5029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0608
eV
DOS at Fermi level
5.6198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_926_spg43

Decomposition

P2W PW

Computed at

2023-03-20 12:25:17.721099

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: agm005506468).

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 agm005506468
data_agm005506468
_cell_length_a     8.34707
_cell_length_b     6.90043
_cell_length_c     5.71488
_cell_angle_alpha  82.27457
_cell_angle_beta   55.00337
_cell_angle_gamma  42.72207
_cell_volume       156.67788
_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 0.66552 0.69629 0.10926 1.00000
  P2 P 0.52892 0.10926 0.69629 1.00000
  P3 P 0.14074 0.72108 0.58448 1.00000
  P4 P 0.55371 0.58448 0.72108 1.00000
  P5 P 0.13418 0.36582 0.36582 1.00000
  P6 P 0.88418 0.11582 0.11582 1.00000
  W1 W 0.52764 0.31227 0.01635 1.00000
  W2 W 0.14373 0.01635 0.31227 1.00000
  W3 W 0.23365 0.10627 0.72236 1.00000
  W4 W 0.93773 0.72236 0.10627 1.00000
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