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K2UH6Pd

Alexandria ALEX

Alex-ID: agm007607680 · Space group: C2/m (#12)

Basic Information

Formula
K2UH6Pd
Alex-ID
agm007607680
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.98
ų
Cell a
5.2821
Å
Cell b
5.5194
Å
Cell c
7.2669
Å
α angle
112.19
°
β angle
110.90
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2UH6Pd
K
2.00 · 20.0%
U
1.00 · 10.0%
H
6.00 · 60.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3329
eV/atom
Formation energy
-0.0348
eV/atom
Corrected total energy
-38.4720
eV
Raw total energy
-38.4720
eV

Electronic Structure

Indirect band gap
0.0425
eV
Direct band gap
0.1579
eV
DOS at Fermi level
3.9104
Total magnetisation
2.0087
μB

Additional Information

Prototype ID

ABC2D6_554_spg12

Decomposition

K2H4Pd KH UPd UH3

Computed at

2024-02-09 05:05:40

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: agm007607680).

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 agm007607680
data_agm007607680
_cell_length_a     5.28205
_cell_length_b     5.51936
_cell_length_c     7.26688
_cell_angle_alpha  112.19326
_cell_angle_beta   110.90301
_cell_angle_gamma  90.05363
_cell_volume       180.98051
_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 0.81634 0.31886 0.63694 1.00000
  K2 K 0.18366 0.68114 0.36306 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  H1 H 0.40537 0.61998 0.73951 1.00000
  H2 H 0.00774 0.12602 0.25230 1.00000
  H3 H 0.40539 0.11664 0.73759 1.00000
  H4 H 0.99226 0.87398 0.74770 1.00000
  H5 H 0.59461 0.88336 0.26241 1.00000
  H6 H 0.59463 0.38002 0.26049 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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