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KPdN

Alexandria ALEX

Alex-ID: agm005689156 · Space group: C2/m (#12)

Basic Information

Formula
KPdN
Alex-ID
agm005689156
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
131.96
ų
Cell a
4.0046
Å
Cell b
5.1141
Å
Cell c
7.0231
Å
α angle
106.09
°
β angle
73.41
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPdN
K
2.00 · 33.3%
Pd
2.00 · 33.3%
N
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0745
eV/atom
Formation energy
-0.1500
eV/atom
Corrected total energy
-29.3952
eV
Raw total energy
-29.3952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
1.0716
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_916_spg12

Decomposition

K KPd2 KN3

Computed at

2023-06-18 02:11:37.353455

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: agm005689156).

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 agm005689156
data_agm005689156
_cell_length_a     4.00457
_cell_length_b     5.11410
_cell_length_c     7.02310
_cell_angle_alpha  106.08716
_cell_angle_beta   73.40715
_cell_angle_gamma  90.01619
_cell_volume       131.95789
_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 0.87928 0.90985 0.24159 1.00000
  K2 K 0.12072 0.09015 0.75841 1.00000
  Pd1 Pd 0.67938 0.54322 0.64154 1.00000
  Pd2 Pd 0.32062 0.45678 0.35846 1.00000
  N1 N 0.52343 0.58032 0.95039 1.00000
  N2 N 0.47657 0.41968 0.04961 1.00000
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