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Cu6H12Pd

Alexandria ALEX

Alex-ID: agm006559529 · Space group: R-3m (#166)

Basic Information

Formula
Cu6H12Pd
Alex-ID
agm006559529
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
131.64
ų
Cell a
5.3403
Å
Cell b
5.3403
Å
Cell c
5.3403
Å
α angle
105.51
°
β angle
105.51
°
γ angle
105.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu6H12Pd
Cu
6.00 · 31.6%
H
12.00 · 63.2%
Pd
1.00 · 5.3%

Energy & Stability

Energy above hull
0.3486
eV/atom
Formation energy
0.3107
eV/atom
Corrected total energy
-63.1255
eV
Raw total energy
-63.1255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_10_spg166

Decomposition

CuH4 H4Pd Cu

Computed at

2024-01-27 07:14:50.475935

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: agm006559529).

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 agm006559529
data_agm006559529
_cell_length_a     5.34030
_cell_length_b     5.34030
_cell_length_c     5.34029
_cell_angle_alpha  105.51420
_cell_angle_beta   105.51420
_cell_angle_gamma  105.51420
_cell_volume       131.63872
_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
  Cu1 Cu 0.22236 0.62251 0.22236 1.00000
  Cu2 Cu 0.22236 0.22236 0.62251 1.00000
  Cu3 Cu 0.62251 0.22236 0.22236 1.00000
  Cu4 Cu 0.77764 0.77764 0.37749 1.00000
  Cu5 Cu 0.77764 0.37749 0.77764 1.00000
  Cu6 Cu 0.37749 0.77764 0.77764 1.00000
  H1 H 0.14291 0.85709 0.50000 1.00000
  H2 H 0.55293 0.79911 0.55293 1.00000
  H3 H 0.55293 0.55293 0.79911 1.00000
  H4 H 0.20089 0.44707 0.44707 1.00000
  H5 H 0.44707 0.44707 0.20089 1.00000
  H6 H 0.44707 0.20089 0.44707 1.00000
  H7 H 0.50000 0.14291 0.85709 1.00000
  H8 H 0.85709 0.50000 0.14291 1.00000
  H9 H 0.85709 0.14291 0.50000 1.00000
  H10 H 0.50000 0.85709 0.14291 1.00000
  H11 H 0.14291 0.50000 0.85709 1.00000
  H12 H 0.79911 0.55293 0.55293 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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