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KAc(H4Pd)2

Alexandria ALEX

Alex-ID: agm007207673 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
KAc(H4Pd)2
Alex-ID
agm007207673
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
146.53
ų
Cell a
6.6193
Å
Cell b
6.6193
Å
Cell c
6.6193
Å
α angle
47.96
°
β angle
47.96
°
γ angle
47.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAc(H4Pd)2
K
1.00 · 8.3%
Ac
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3108
eV/atom
Formation energy
-0.1234
eV/atom
Corrected total energy
-42.9950
eV
Raw total energy
-42.9950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1049_spg2

Decomposition

AcH4Pd K2H6Pd Ac(H3Pd)2

Computed at

2024-01-28 13:33:13.699655

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: agm007207673).

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 agm007207673
data_agm007207673
_cell_length_a     6.61927
_cell_length_b     6.61927
_cell_length_c     6.61927
_cell_angle_alpha  47.95845
_cell_angle_beta   47.95845
_cell_angle_gamma  47.95845
_cell_volume       146.52944
_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 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.50000 0.50000 0.50000 1.00000
  H1 H 0.18002 0.18002 0.18002 1.00000
  H2 H 0.45060 0.91240 0.47852 1.00000
  H3 H 0.81998 0.81998 0.81998 1.00000
  H4 H 0.47852 0.45060 0.91240 1.00000
  H5 H 0.52148 0.54940 0.08760 1.00000
  H6 H 0.91240 0.47852 0.45060 1.00000
  H7 H 0.08760 0.52148 0.54940 1.00000
  H8 H 0.54940 0.08760 0.52148 1.00000
  Pd1 Pd 0.27259 0.27259 0.27259 1.00000
  Pd2 Pd 0.72741 0.72741 0.72741 1.00000
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