Cu5(H4Pd)3

Alexandria ALEX

Alex-ID: agm007103010 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula

Cu5(H4Pd)3

Alex-ID

agm007103010

Elements

Sites

Space group

Ia-3d (#230)

Crystal system

cubic

Volume

645.98

Å³

Cell a

9.4322

Cell b

9.4322

Cell c

9.4322

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cu5(H4Pd)3

20.00 · 25.0%

48.00 · 60.0%

12.00 · 15.0%

Energy & Stability

Energy above hull

0.2239

eV/atom

Formation energy

0.1518

eV/atom

Corrected total energy

-288.8785

Raw total energy

-288.8785

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

20.1928

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B5C12_1_spg230

Decomposition

H4Pd Cu

Computed at

2024-10-21 17:39:18.633288

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: agm007103010).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm007103010
data_agm007103010
_cell_length_a     9.43221
_cell_length_b     9.43221
_cell_length_c     9.43221
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       645.97989
_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 0.87500 0.25000 0.12500 1.00000
  Cu2 Cu 0.50000 0.00000 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  Cu4 Cu 0.87500 0.12500 0.75000 1.00000
  Cu5 Cu 0.50000 0.50000 0.00000 1.00000
  Cu6 Cu 0.50000 0.00000 0.50000 1.00000
  Cu7 Cu 0.62500 0.37500 0.25000 1.00000
  Cu8 Cu 0.75000 0.87500 0.12500 1.00000
  Cu9 Cu 0.75000 0.37500 0.62500 1.00000
  Cu10 Cu 0.62500 0.75000 0.37500 1.00000
  Cu11 Cu 0.37500 0.25000 0.62500 1.00000
  Cu12 Cu 0.00000 0.50000 0.00000 1.00000
  Cu13 Cu 0.00000 0.00000 0.50000 1.00000
  Cu14 Cu 0.50000 0.50000 0.50000 1.00000
  Cu15 Cu 0.25000 0.62500 0.37500 1.00000
  Cu16 Cu 0.25000 0.12500 0.87500 1.00000
  Cu17 Cu 0.00000 0.50000 0.50000 1.00000
  Cu18 Cu 0.37500 0.62500 0.75000 1.00000
  Cu19 Cu 0.12500 0.87500 0.25000 1.00000
  Cu20 Cu 0.12500 0.75000 0.87500 1.00000
  H1 H 0.80635 0.96285 0.34518 1.00000
  H2 H 0.84351 0.30635 0.96117 1.00000
  H3 H 0.03883 0.38234 0.34518 1.00000
  H4 H 0.03883 0.15649 0.69365 1.00000
  H5 H 0.03715 0.65482 0.19365 1.00000
  H6 H 0.46117 0.15482 0.11766 1.00000
  H7 H 0.65649 0.53883 0.19365 1.00000
  H8 H 0.11766 0.15649 0.96285 1.00000
  H9 H 0.61766 0.65482 0.96117 1.00000
  H10 H 0.69365 0.15482 0.53715 1.00000
  H11 H 0.80635 0.34351 0.46117 1.00000
  H12 H 0.15649 0.96285 0.11766 1.00000
  H13 H 0.84518 0.46285 0.30635 1.00000
  H14 H 0.65482 0.96117 0.61766 1.00000
  H15 H 0.53715 0.34351 0.38234 1.00000
  H16 H 0.53715 0.69365 0.15482 1.00000
  H17 H 0.96285 0.11766 0.15649 1.00000
  H18 H 0.53883 0.19365 0.65649 1.00000
  H19 H 0.34351 0.38234 0.53715 1.00000
  H20 H 0.65482 0.19365 0.03715 1.00000
  H21 H 0.84518 0.88234 0.53883 1.00000
  H22 H 0.88234 0.53883 0.84518 1.00000
  H23 H 0.61766 0.46285 0.65649 1.00000
  H24 H 0.69365 0.03883 0.15649 1.00000
  H25 H 0.11766 0.46117 0.15482 1.00000
  H26 H 0.38234 0.53715 0.34351 1.00000
  H27 H 0.30635 0.96117 0.84351 1.00000
  H28 H 0.65649 0.61766 0.46285 1.00000
  H29 H 0.15482 0.11766 0.46117 1.00000
  H30 H 0.34518 0.80635 0.96285 1.00000
  H31 H 0.46117 0.80635 0.34351 1.00000
  H32 H 0.46285 0.30635 0.84518 1.00000
  H33 H 0.03715 0.88234 0.84351 1.00000
  H34 H 0.46285 0.65649 0.61766 1.00000
  H35 H 0.15482 0.53715 0.69365 1.00000
  H36 H 0.84351 0.03715 0.88234 1.00000
  H37 H 0.34518 0.03883 0.38234 1.00000
  H38 H 0.38234 0.34518 0.03883 1.00000
  H39 H 0.30635 0.84518 0.46285 1.00000
  H40 H 0.19365 0.65649 0.53883 1.00000
  H41 H 0.88234 0.84351 0.03715 1.00000
  H42 H 0.34351 0.46117 0.80635 1.00000
  H43 H 0.96117 0.84351 0.30635 1.00000
  H44 H 0.53883 0.84518 0.88234 1.00000
  H45 H 0.96285 0.34518 0.80635 1.00000
  H46 H 0.96117 0.61766 0.65482 1.00000
  H47 H 0.15649 0.69365 0.03883 1.00000
  H48 H 0.19365 0.03715 0.65482 1.00000
  Pd1 Pd 0.75000 0.12500 0.37500 1.00000
  Pd2 Pd 0.37500 0.12500 0.25000 1.00000
  Pd3 Pd 0.87500 0.62500 0.25000 1.00000
  Pd4 Pd 0.25000 0.37500 0.12500 1.00000
  Pd5 Pd 0.12500 0.25000 0.37500 1.00000
  Pd6 Pd 0.62500 0.25000 0.87500 1.00000
  Pd7 Pd 0.37500 0.75000 0.12500 1.00000
  Pd8 Pd 0.87500 0.75000 0.62500 1.00000
  Pd9 Pd 0.75000 0.62500 0.87500 1.00000
  Pd10 Pd 0.12500 0.37500 0.75000 1.00000
  Pd11 Pd 0.62500 0.87500 0.75000 1.00000
  Pd12 Pd 0.25000 0.87500 0.62500 1.00000

Get direct link