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KAlH6Pd

Alexandria ALEX

Alex-ID: agm006997637 · Space group: Cm (#8)

Basic Information

Formula
KAlH6Pd
Alex-ID
agm006997637
Elements
4
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
107.97
ų
Cell a
5.0249
Å
Cell b
4.5500
Å
Cell c
5.3078
Å
α angle
90.19
°
β angle
88.23
°
γ angle
117.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAlH6Pd
K
1.00 · 11.1%
Al
1.00 · 11.1%
H
6.00 · 66.7%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0957
eV/atom
Formation energy
-0.2261
eV/atom
Corrected total energy
-31.5136
eV
Raw total energy
-31.5136
eV

Electronic Structure

Indirect band gap
1.4228
eV
Direct band gap
2.3204
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_666_spg5

Decomposition

KAlH6 KH9 K2H6Pd AlPd

Computed at

2024-01-27 22:38:01.451559

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: agm006997637).

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 agm006997637
data_agm006997637
_cell_length_a     5.02487
_cell_length_b     4.54999
_cell_length_c     5.30778
_cell_angle_alpha  90.18713
_cell_angle_beta   88.22875
_cell_angle_gamma  117.10477
_cell_volume       107.96523
_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 0.47335 0.23720 0.87824 1.00000
  Al1 Al 0.15951 0.58040 0.36148 1.00000
  H1 H 0.97965 0.73721 0.64539 1.00000
  H2 H 0.86746 0.17701 0.21081 1.00000
  H3 H 0.86005 0.67932 0.21549 1.00000
  H4 H 0.30482 0.65373 0.07400 1.00000
  H5 H 0.98438 0.24685 0.64295 1.00000
  H6 H 0.47223 0.73971 0.53541 1.00000
  Pd1 Pd 0.89838 0.94849 0.43632 1.00000
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