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Cu(HPd2)2

Alexandria ALEX

Alex-ID: agm003451699 · Space group: P1 (#1)

Basic Information

Formula
Cu(HPd2)2
Alex-ID
agm003451699
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
160.14
ų
Cell a
4.9577
Å
Cell b
4.8322
Å
Cell c
7.5163
Å
α angle
110.35
°
β angle
101.87
°
γ angle
98.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu(HPd2)2
Cu
2.00 · 14.3%
H
4.00 · 28.6%
Pd
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-0.0878
eV/atom
Corrected total energy
-64.0503
eV
Raw total energy
-64.0503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0542
eV
DOS at Fermi level
5.5770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1321_spg1

Decomposition

CuHPd2 CuPd3 HPd

Computed at

2022-02-17 18:11:22.489070

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: agm003451699).

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 agm003451699
data_agm003451699
_cell_length_a     4.95773
_cell_length_b     4.83221
_cell_length_c     7.51634
_cell_angle_alpha  110.34659
_cell_angle_beta   101.87169
_cell_angle_gamma  98.86855
_cell_volume       160.14494
_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 0.07348 0.77546 0.40435 1.00000
  Cu2 Cu 0.15711 0.98251 0.08506 1.00000
  H1 H 0.63012 0.36018 0.71940 1.00000
  H2 H 0.77343 0.77281 0.13089 1.00000
  H3 H 0.45618 0.26406 0.26540 1.00000
  H4 H 0.21183 0.55030 0.92813 1.00000
  Pd1 Pd 0.79753 0.17670 0.29821 1.00000
  Pd2 Pd 0.45828 0.59064 0.19960 1.00000
  Pd3 Pd 0.96609 0.58359 0.69463 1.00000
  Pd4 Pd 0.66847 0.97144 0.59351 1.00000
  Pd5 Pd 0.36273 0.36927 0.49161 1.00000
  Pd6 Pd 0.26199 0.17002 0.78895 1.00000
  Pd7 Pd 0.55905 0.78784 0.89591 1.00000
  Pd8 Pd 0.87370 0.39517 0.00434 1.00000
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