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K(PdN2)2

Alexandria ALEX

Alex-ID: agm005944641 · Space group: C2/m (#12)

Basic Information

Formula
K(PdN2)2
Alex-ID
agm005944641
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.27
ų
Cell a
7.5738
Å
Cell b
7.6587
Å
Cell c
7.0724
Å
α angle
39.38
°
β angle
53.38
°
γ angle
34.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(PdN2)2
K
1.00 · 14.3%
Pd
2.00 · 28.6%
N
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1249
eV/atom
Formation energy
-0.1693
eV/atom
Corrected total energy
-44.4825
eV
Raw total energy
-44.4825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3016_spg12

Decomposition

KN5 Pd KN3

Computed at

2023-10-19 22:42:48

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: agm005944641).

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 agm005944641
data_agm005944641
_cell_length_a     7.57385
_cell_length_b     7.65875
_cell_length_c     7.07241
_cell_angle_alpha  39.37790
_cell_angle_beta   53.38237
_cell_angle_gamma  34.20755
_cell_volume       145.26612
_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
  K1 K 1.00000 1.00000 1.00000 1.00000
  Pd1 Pd 0.32239 0.73046 0.59010 1.00000
  Pd2 Pd 0.67761 0.26954 0.40990 1.00000
  N1 N 0.65691 0.66114 0.99796 1.00000
  N2 N 0.34309 0.33887 0.00204 1.00000
  N3 N 0.65643 0.89323 0.76464 1.00000
  N4 N 0.34357 0.10677 0.23537 1.00000
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