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KNaPPd

Alexandria ALEX

Alex-ID: agm005190025 · Space group: R3m (#160)

Basic Information

Formula
KNaPPd
Alex-ID
agm005190025
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
100.31
ų
Cell a
4.2873
Å
Cell b
4.2873
Å
Cell c
6.7703
Å
α angle
71.54
°
β angle
71.54
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNaPPd
K
1.00 · 25.0%
Na
1.00 · 25.0%
P
1.00 · 25.0%
Pd
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1101
eV/atom
Formation energy
-0.3252
eV/atom
Corrected total energy
-14.3245
eV
Raw total energy
-14.3245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_112_spg8

Decomposition

K2PPd Na2PPd3 Na6P2Pd Na3(PPd)2

Computed at

2022-07-10 14:40:50.546237

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: agm005190025).

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 agm005190025
data_agm005190025
_cell_length_a     4.28727
_cell_length_b     4.28727
_cell_length_c     6.77030
_cell_angle_alpha  71.54118
_cell_angle_beta   71.54118
_cell_angle_gamma  60.00000
_cell_volume       100.30949
_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 0.82480 0.82480 0.52561 1.00000
  Na1 Na 0.01838 0.01838 0.94487 1.00000
  P1 P 0.60761 0.60761 0.17718 1.00000
  Pd1 Pd 0.27509 0.27509 0.17473 1.00000
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