Cu7(H2Pd)6

Alexandria ALEX

Alex-ID: agm079081401 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Cu7(H2Pd)6

Alex-ID

agm079081401

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

227.50

Å³

Cell a

6.5965

Cell b

6.5153

Cell c

6.1380

α angle

91.04

β angle

89.29

γ angle

120.40

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cu7(H2Pd)6

7.00 · 28.0%

12.00 · 48.0%

6.00 · 24.0%

Energy & Stability

Energy above hull

0.1158

eV/atom

Formation energy

0.0238

eV/atom

Corrected total energy

-98.5581

Raw total energy

-98.5581

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

6.1720

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A6B7C12_3_spg1

Decomposition

H4Pd HPd Cu

Computed at

2025-05-26 12:23:51

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: agm079081401).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm079081401
data_agm079081401
_cell_length_a     6.59651
_cell_length_b     6.51533
_cell_length_c     6.13799
_cell_angle_alpha  91.04393
_cell_angle_beta   89.28709
_cell_angle_gamma  120.39862
_cell_volume       227.49616
_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 0.85766 0.54422 0.09146 1.00000
  Cu2 Cu 0.11577 0.40597 0.90805 1.00000
  Cu3 Cu 0.68228 0.08105 0.11009 1.00000
  Cu4 Cu 0.29936 0.85696 0.88818 1.00000
  Cu5 Cu 0.41691 0.27742 0.10390 1.00000
  Cu6 Cu 0.57276 0.67233 0.90076 1.00000
  Cu7 Cu 0.99114 0.97233 0.99388 1.00000
  H1 H 0.40257 0.40567 0.42412 1.00000
  H2 H 0.70407 0.78395 0.63975 1.00000
  H3 H 0.89472 0.69008 0.36302 1.00000
  H4 H 0.97465 0.39998 0.57782 1.00000
  H5 H 0.79302 0.05074 0.36648 1.00000
  H6 H 0.19889 0.89486 0.61786 1.00000
  H7 H 0.05456 0.14870 0.74971 1.00000
  H8 H 0.15365 0.08512 0.23971 1.00000
  H9 H 0.65051 0.30779 0.67582 1.00000
  H10 H 0.32278 0.65662 0.34885 1.00000
  H11 H 0.65317 0.29849 0.21773 1.00000
  H12 H 0.33034 0.63541 0.78406 1.00000
  Pd1 Pd 0.35328 0.22860 0.67170 1.00000
  Pd2 Pd 0.61403 0.70470 0.34552 1.00000
  Pd3 Pd 0.88903 0.60853 0.65925 1.00000
  Pd4 Pd 0.09867 0.34006 0.33463 1.00000
  Pd5 Pd 0.75045 0.08894 0.67181 1.00000
  Pd6 Pd 0.22569 0.86144 0.31581 1.00000

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