Navigation

HEAS Data Platform · Materials Science Database

PdNCl3

Alexandria ALEX

Alex-ID: agm005755046 · Space group: P2_1/c (#14)

Basic Information

Formula
PdNCl3
Alex-ID
agm005755046
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
568.43
ų
Cell a
6.6772
Å
Cell b
8.8873
Å
Cell c
18.8592
Å
α angle
30.52
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdNCl3
Pd
4.00 · 20.0%
N
4.00 · 20.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.5133
eV/atom
Formation energy
-0.2011
eV/atom
Corrected total energy
-71.6492
eV
Raw total energy
-71.6492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0896
eV
DOS at Fermi level
8.3496
Total magnetisation
0.4947
μB

Additional Information

Prototype ID

ABC3_8377_spg14

Decomposition

PdCl4 N2Cl PdCl2

Computed at

2023-07-08 07:53:32.537849

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: agm005755046).

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 agm005755046
data_agm005755046
_cell_length_a     6.67719
_cell_length_b     8.88733
_cell_length_c     18.85925
_cell_angle_alpha  30.52494
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00000
_cell_volume       568.43283
_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 0.43480 0.49090 0.09663 1.00000
  Pd2 Pd 0.56520 0.50910 0.90337 1.00000
  Pd3 Pd 0.93480 0.00910 0.40337 1.00000
  Pd4 Pd 0.06520 0.99090 0.59663 1.00000
  N1 N 0.86277 0.68786 0.47073 1.00000
  N2 N 0.13723 0.31214 0.52927 1.00000
  N3 N 0.36277 0.81214 0.02927 1.00000
  N4 N 0.63723 0.18786 0.97073 1.00000
  Cl1 Cl 0.28600 0.11997 0.31746 1.00000
  Cl2 Cl 0.71400 0.88003 0.68254 1.00000
  Cl3 Cl 0.78600 0.38003 0.18254 1.00000
  Cl4 Cl 0.21400 0.61997 0.81746 1.00000
  Cl5 Cl 0.37002 0.77864 0.12755 1.00000
  Cl6 Cl 0.62998 0.22136 0.87245 1.00000
  Cl7 Cl 0.87002 0.72136 0.37245 1.00000
  Cl8 Cl 0.12998 0.27864 0.62755 1.00000
  Cl9 Cl 0.95041 0.35393 0.36386 1.00000
  Cl10 Cl 0.04959 0.64607 0.63614 1.00000
  Cl11 Cl 0.45041 0.14607 0.13614 1.00000
  Cl12 Cl 0.54959 0.85393 0.86386 1.00000
Get direct link