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Pd3N

Alexandria ALEX

Alex-ID: agm005493527 · Space group: R-3c (#167)

Basic Information

Formula
Pd3N
Alex-ID
agm005493527
Elements
2
Sites
8
Space group
R-3c (#167)
Crystal system
trigonal
Volume
110.43
ų
Cell a
5.6267
Å
Cell b
5.6267
Å
Cell c
5.6267
Å
α angle
54.71
°
β angle
54.71
°
γ angle
54.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd3N
Pd
6.00 · 75.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2424
eV/atom
Formation energy
0.2424
eV/atom
Corrected total energy
-45.1226
eV
Raw total energy
-45.1226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0382
eV
DOS at Fermi level
2.5658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_510_spg167

Decomposition

N2 Pd

Computed at

2023-03-20 10:06:22.940171

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: agm005493527).

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 agm005493527
data_agm005493527
_cell_length_a     5.62671
_cell_length_b     5.62671
_cell_length_c     5.62671
_cell_angle_alpha  54.70627
_cell_angle_beta   54.70627
_cell_angle_gamma  54.70627
_cell_volume       110.43131
_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 0.41296 0.08704 0.75000 1.00000
  Pd2 Pd 0.75000 0.41296 0.08704 1.00000
  Pd3 Pd 0.08704 0.75000 0.41296 1.00000
  Pd4 Pd 0.58704 0.91296 0.25000 1.00000
  Pd5 Pd 0.25000 0.58704 0.91296 1.00000
  Pd6 Pd 0.91296 0.25000 0.58704 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.00000 0.00000 0.00000 1.00000
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