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CuH8Pd3

Alexandria ALEX

Alex-ID: agm007178378 · Space group: P-1 (#2)

Basic Information

Formula
CuH8Pd3
Alex-ID
agm007178378
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
97.78
ų
Cell a
4.5577
Å
Cell b
7.6738
Å
Cell c
5.4274
Å
α angle
137.13
°
β angle
117.40
°
γ angle
88.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuH8Pd3
Cu
1.00 · 8.3%
H
8.00 · 66.7%
Pd
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1133
eV/atom
Formation energy
0.0094
eV/atom
Corrected total energy
-45.5437
eV
Raw total energy
-45.5437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_330_spg2

Decomposition

H4Pd HPd Cu

Computed at

2024-01-30 09:00:22.202114

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: agm007178378).

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 agm007178378
data_agm007178378
_cell_length_a     4.55770
_cell_length_b     7.67378
_cell_length_c     5.42743
_cell_angle_alpha  137.13238
_cell_angle_beta   117.39697
_cell_angle_gamma  88.75007
_cell_volume       97.77534
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50396 0.22015 0.51793 1.00000
  H2 H 0.26051 0.66282 0.91012 1.00000
  H3 H 0.49604 0.77985 0.48207 1.00000
  H4 H 0.00174 0.19065 0.47322 1.00000
  H5 H 0.99826 0.80935 0.52678 1.00000
  H6 H 0.74594 0.71464 0.88268 1.00000
  H7 H 0.25406 0.28536 0.11732 1.00000
  H8 H 0.73949 0.33718 0.08988 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.71752 0.35435 0.44144 1.00000
  Pd3 Pd 0.28248 0.64565 0.55856 1.00000
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