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PHW3

Alexandria ALEX

Alex-ID: agm073027858 · Space group: I-4 (#82)

Basic Information

Formula
PHW3
Alex-ID
agm073027858
Elements
3
Sites
20
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
246.84
ų
Cell a
7.5623
Å
Cell b
7.5623
Å
Cell c
7.5623
Å
α angle
95.78
°
β angle
95.78
°
γ angle
143.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PHW3
P
4.00 · 20.0%
H
4.00 · 20.0%
W
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1413
eV/atom
Formation energy
-0.0209
eV/atom
Corrected total energy
-190.4544
eV
Raw total energy
-190.4544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
8.5124
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_10656_spg82

Decomposition

W H2 PW

Computed at

2024-10-29 02:44:09

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: agm073027858).

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 agm073027858
data_agm073027858
_cell_length_a     7.56233
_cell_length_b     7.56233
_cell_length_c     7.56233
_cell_angle_alpha  95.77929
_cell_angle_beta   95.77929
_cell_angle_gamma  142.99725
_cell_volume       246.83761
_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 0.53834 0.79887 0.32353 1.00000
  P2 P 0.78519 0.46166 0.26054 1.00000
  P3 P 0.47535 0.21481 0.67647 1.00000
  P4 P 0.20113 0.52465 0.73946 1.00000
  H1 H 0.03096 0.63115 0.88226 1.00000
  H2 H 0.85130 0.96904 0.60019 1.00000
  H3 H 0.74889 0.14870 0.11774 1.00000
  H4 H 0.36885 0.25111 0.39981 1.00000
  W1 W 0.02624 0.35794 0.38804 1.00000
  W2 W 0.36180 0.97376 0.33171 1.00000
  W3 W 0.96990 0.63820 0.61196 1.00000
  W4 W 0.64206 0.03010 0.66829 1.00000
  W5 W 0.84563 0.66103 0.99003 1.00000
  W6 W 0.14439 0.15437 0.81540 1.00000
  W7 W 0.67100 0.85561 0.00997 1.00000
  W8 W 0.33897 0.32900 0.18460 1.00000
  W9 W 0.43248 0.04135 0.95537 1.00000
  W10 W 0.52290 0.56752 0.60887 1.00000
  W11 W 0.08598 0.47710 0.04463 1.00000
  W12 W 0.95865 0.91402 0.39113 1.00000
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