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HEAS Data Platform · Materials Science Database

P2W

Alexandria ALEX

Alex-ID: agm005446440 · Space group: Cm (#8)

Basic Information

Formula
P2W
Alex-ID
agm005446440
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
90.64
ų
Cell a
4.6506
Å
Cell b
4.6506
Å
Cell c
6.4854
Å
α angle
84.42
°
β angle
84.42
°
γ angle
40.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P2W
P
4.00 · 66.7%
W
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4206
eV/atom
Formation energy
0.0412
eV/atom
Corrected total energy
-47.2988
eV
Raw total energy
-47.2988
eV

Electronic Structure

Indirect band gap
0.0469
eV
Direct band gap
0.2483
eV
DOS at Fermi level
1.3635
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1918_spg12

Decomposition

P2W

Computed at

2023-03-21 17:20:23.146031

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: agm005446440).

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 agm005446440
data_agm005446440
_cell_length_a     4.65056
_cell_length_b     4.65056
_cell_length_c     6.48536
_cell_angle_alpha  84.41652
_cell_angle_beta   84.41652
_cell_angle_gamma  40.51802
_cell_volume       90.63590
_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 0.04799 0.04799 0.04725 1.00000
  P2 P 0.62952 0.62952 0.67170 1.00000
  P3 P 0.31208 0.31208 0.30024 1.00000
  P4 P 0.38645 0.38645 0.71357 1.00000
  W1 W 0.03135 0.03135 0.42557 1.00000
  W2 W 0.75927 0.75927 0.00834 1.00000
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