Cu3(H4Pd)2

Alexandria ALEX

Alex-ID: agm007266489 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula

Cu3(H4Pd)2

Alex-ID

agm007266489

Elements

Sites

Space group

P6_3mc (#186)

Crystal system

hexagonal

Volume

210.23

Å³

Cell a

5.1876

Cell b

5.1876

Cell c

9.0204

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cu3(H4Pd)2

6.00 · 23.1%

16.00 · 61.5%

4.00 · 15.4%

Energy & Stability

Energy above hull

0.1400

eV/atom

Formation energy

0.0661

eV/atom

Corrected total energy

-95.8479

Raw total energy

-95.8479

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

1.5721

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C8_3_spg186

Decomposition

H4Pd Cu

Computed at

2024-10-15 10:50:39.762977

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: agm007266489).

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 agm007266489
data_agm007266489
_cell_length_a     5.18763
_cell_length_b     5.18763
_cell_length_c     9.02043
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       210.23020
_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 0.67483 0.83742 0.24004 1.00000
  Cu2 Cu 0.83742 0.16258 0.74004 1.00000
  Cu3 Cu 0.16258 0.32517 0.24004 1.00000
  Cu4 Cu 0.83742 0.67483 0.74004 1.00000
  Cu5 Cu 0.32517 0.16258 0.74004 1.00000
  Cu6 Cu 0.16258 0.83742 0.24004 1.00000
  H1 H 0.82754 0.17246 0.12393 1.00000
  H2 H 0.65508 0.82754 0.62393 1.00000
  H3 H 0.17246 0.34492 0.62393 1.00000
  H4 H 0.82754 0.65508 0.12393 1.00000
  H5 H 0.34492 0.17246 0.12393 1.00000
  H6 H 0.17246 0.82754 0.62393 1.00000
  H7 H 0.50882 0.49118 0.87678 1.00000
  H8 H 0.01765 0.50882 0.37678 1.00000
  H9 H 0.49118 0.98235 0.37678 1.00000
  H10 H 0.50882 0.01765 0.87678 1.00000
  H11 H 0.00000 0.00000 0.33314 1.00000
  H12 H 0.00000 0.00000 0.83314 1.00000
  H13 H 0.33333 0.66667 0.15740 1.00000
  H14 H 0.98235 0.49118 0.87678 1.00000
  H15 H 0.49118 0.50882 0.37678 1.00000
  H16 H 0.66667 0.33333 0.65740 1.00000
  Pd1 Pd 0.66667 0.33333 0.01472 1.00000
  Pd2 Pd 0.33333 0.66667 0.51472 1.00000
  Pd3 Pd 0.66667 0.33333 0.46587 1.00000
  Pd4 Pd 0.33333 0.66667 0.96587 1.00000

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