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KNb(H3Pd)2

Alexandria ALEX

Alex-ID: agm007706928 · Space group: C2/c (#15)

Basic Information

Formula
KNb(H3Pd)2
Alex-ID
agm007706928
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
226.13
ų
Cell a
6.1947
Å
Cell b
6.1947
Å
Cell c
7.6398
Å
α angle
64.23
°
β angle
64.23
°
γ angle
93.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNb(H3Pd)2
K
2.00 · 10.0%
Nb
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1560
eV/atom
Formation energy
-0.1408
eV/atom
Corrected total energy
-84.8082
eV
Raw total energy
-84.8082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1685
eV
DOS at Fermi level
3.0223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_510_spg15

Decomposition

K2H6Pd K(H3Pd)2 NbPd3 NbH2

Computed at

2024-02-09 03:01:18

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: agm007706928).

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 agm007706928
data_agm007706928
_cell_length_a     6.19471
_cell_length_b     6.19471
_cell_length_c     7.63976
_cell_angle_alpha  64.22546
_cell_angle_beta   64.22546
_cell_angle_gamma  93.51170
_cell_volume       226.12810
_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 0.31950 0.68050 0.75000 1.00000
  K2 K 0.68050 0.31950 0.25000 1.00000
  Nb1 Nb 0.76378 0.23622 0.75000 1.00000
  Nb2 Nb 0.23622 0.76378 0.25000 1.00000
  H1 H 0.66835 0.45923 0.86455 1.00000
  H2 H 0.54077 0.33165 0.63545 1.00000
  H3 H 0.33165 0.54077 0.13545 1.00000
  H4 H 0.45923 0.66835 0.36455 1.00000
  H5 H 0.94821 0.20308 0.92089 1.00000
  H6 H 0.79692 0.05179 0.57911 1.00000
  H7 H 0.05179 0.79692 0.07911 1.00000
  H8 H 0.20308 0.94821 0.42089 1.00000
  H9 H 0.86019 0.58158 0.48357 1.00000
  H10 H 0.41842 0.13981 0.01643 1.00000
  H11 H 0.13981 0.41842 0.51643 1.00000
  H12 H 0.58158 0.86019 0.98357 1.00000
  Pd1 Pd 0.75304 0.87483 0.13755 1.00000
  Pd2 Pd 0.12517 0.24696 0.36245 1.00000
  Pd3 Pd 0.24696 0.12517 0.86245 1.00000
  Pd4 Pd 0.87483 0.75304 0.63755 1.00000
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