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Cu2H7Pd

Alexandria ALEX

Alex-ID: agm006198580 · Space group: P-1 (#2)

Basic Information

Formula
Cu2H7Pd
Alex-ID
agm006198580
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
87.06
ų
Cell a
4.4886
Å
Cell b
5.6108
Å
Cell c
5.4162
Å
α angle
115.31
°
β angle
53.07
°
γ angle
126.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2H7Pd
H
7.00 · 70.0%
Pd
1.00 · 10.0%
Cu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1766
eV/atom
Formation energy
0.1196
eV/atom
Corrected total energy
-34.9952
eV
Raw total energy
-34.9952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3396
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_315_spg12

Decomposition

CuH4 H4Pd Cu

Computed at

2023-11-05 22:39:26

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: agm006198580).

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 agm006198580
data_agm006198580
_cell_length_a     4.48859
_cell_length_b     5.61078
_cell_length_c     5.41621
_cell_angle_alpha  115.31420
_cell_angle_beta   53.06935
_cell_angle_gamma  126.56285
_cell_volume       87.06177
_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
  H1 H 0.09780 0.51944 0.29528 1.00000
  H2 H 0.84864 0.19197 0.69843 1.00000
  H3 H 0.48893 0.62754 0.79840 1.00000
  H4 H 0.08629 0.08396 0.96432 1.00000
  H5 H 0.47380 0.85600 0.49671 1.00000
  H6 H 0.45736 0.08386 0.19531 1.00000
  H7 H 0.86007 0.62739 0.02915 1.00000
  Pd1 Pd 0.97317 0.35570 0.99684 1.00000
  Cu1 Cu 0.36955 0.90861 0.85188 1.00000
  Cu2 Cu 0.57678 0.80291 0.14185 1.00000
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