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CuAg2H6Pd

Alexandria ALEX

Alex-ID: agm007449495 · Space group: C2 (#5)

Basic Information

Formula
CuAg2H6Pd
Alex-ID
agm007449495
Elements
4
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
99.62
ų
Cell a
5.0276
Å
Cell b
4.9022
Å
Cell c
5.0435
Å
α angle
100.64
°
β angle
111.05
°
γ angle
59.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAg2H6Pd
Cu
1.00 · 10.0%
Ag
2.00 · 20.0%
H
6.00 · 60.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1394
eV/atom
Formation energy
0.0854
eV/atom
Corrected total energy
-33.6401
eV
Raw total energy
-33.6401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9723
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_972_spg1

Decomposition

H4Pd Cu CuH4 Ag

Computed at

2025-05-27 18:37:29

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: agm007449495).

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 agm007449495
data_agm007449495
_cell_length_a     5.02759
_cell_length_b     4.90219
_cell_length_c     5.04349
_cell_angle_alpha  100.63544
_cell_angle_beta   111.05415
_cell_angle_gamma  59.18081
_cell_volume       99.62335
_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 0.34752 0.35467 0.99980 1.00000
  Ag1 Ag 0.19961 0.65193 0.49993 1.00000
  Ag2 Ag 0.84887 0.35269 0.49946 1.00000
  H1 H 0.73971 0.05070 0.15440 1.00000
  H2 H 0.36659 0.69334 0.22295 1.00000
  H3 H 0.25995 0.04997 0.84450 1.00000
  H4 H 0.98967 0.69288 0.77593 1.00000
  H5 H 0.63710 0.31270 0.76942 1.00000
  H6 H 0.10084 0.31271 0.22931 1.00000
  Pd1 Pd 0.01118 0.02738 0.99933 1.00000
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