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PdWN2

Alexandria ALEX

Alex-ID: agm074601855 · Space group: P-6m2 (#187)

Basic Information

Formula
PdWN2
Alex-ID
agm074601855
Elements
3
Sites
12
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
144.88
ų
Cell a
2.9511
Å
Cell b
2.9511
Å
Cell c
19.2094
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdWN2
Pd
3.00 · 25.0%
W
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1093
eV/atom
Formation energy
-0.3050
eV/atom
Corrected total energy
-105.8127
eV
Raw total energy
-105.8127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4005
eV
DOS at Fermi level
7.1573
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2_3363_spg160

Decomposition

W2N3 Pd N2

Computed at

2025-02-07 11:32:20

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: agm074601855).

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 agm074601855
data_agm074601855
_cell_length_a     2.95108
_cell_length_b     2.95108
_cell_length_c     19.20944
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       144.88008
_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
  Pd1 Pd 0.33185 0.66815 0.83333 1.00000
  Pd2 Pd 0.33185 0.66371 0.16667 1.00000
  Pd3 Pd 0.33629 0.66815 0.50000 1.00000
  W1 W 0.66879 0.33121 0.33333 1.00000
  W2 W 0.66879 0.33758 0.66667 1.00000
  W3 W 0.66242 0.33121 0.00000 1.00000
  N1 N 0.32917 0.66428 0.06164 1.00000
  N2 N 0.33572 0.66489 0.39497 1.00000
  N3 N 0.33511 0.67083 0.72831 1.00000
  N4 N 0.33572 0.67083 0.60503 1.00000
  N5 N 0.33511 0.66428 0.27169 1.00000
  N6 N 0.32917 0.66489 0.93836 1.00000
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