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HEAS Data Platform · Materials Science Database

Cd3H5Pd12

Alexandria ALEX

Alex-ID: agm001818924 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Cd3H5Pd12
Alex-ID
agm001818924
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,108.37
ų
Cell a
11.2919
Å
Cell b
11.2919
Å
Cell c
11.2919
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3H5Pd12
Cd
12.00 · 15.0%
H
20.00 · 25.0%
Pd
48.00 · 60.0%

Energy & Stability

Energy above hull
0.1655
eV/atom
Formation energy
-0.0987
eV/atom
Corrected total energy
-333.0330
eV
Raw total energy
-333.0330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.3437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_39_spg230

Decomposition

CdHPd3 HPd Pd

Computed at

2021-07-23 21:29:29.551166

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: agm001818924).

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 agm001818924
data_agm001818924
_cell_length_a     11.29194
_cell_length_b     11.29194
_cell_length_c     11.29194
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1108.36805
_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
  Cd1 Cd 0.75000 0.37500 0.12500 1.00000
  Cd2 Cd 0.87500 0.75000 0.12500 1.00000
  Cd3 Cd 0.37500 0.75000 0.62500 1.00000
  Cd4 Cd 0.25000 0.12500 0.37500 1.00000
  Cd5 Cd 0.87500 0.12500 0.25000 1.00000
  Cd6 Cd 0.37500 0.62500 0.25000 1.00000
  Cd7 Cd 0.62500 0.37500 0.75000 1.00000
  Cd8 Cd 0.12500 0.87500 0.75000 1.00000
  Cd9 Cd 0.75000 0.87500 0.62500 1.00000
  Cd10 Cd 0.62500 0.25000 0.37500 1.00000
  Cd11 Cd 0.12500 0.25000 0.87500 1.00000
  Cd12 Cd 0.25000 0.62500 0.87500 1.00000
  H1 H 0.12500 0.37500 0.25000 1.00000
  H2 H 0.00000 0.50000 0.00000 1.00000
  H3 H 0.00000 0.00000 0.00000 1.00000
  H4 H 0.37500 0.25000 0.12500 1.00000
  H5 H 0.50000 0.00000 0.50000 1.00000
  H6 H 0.50000 0.50000 0.00000 1.00000
  H7 H 0.12500 0.75000 0.37500 1.00000
  H8 H 0.75000 0.12500 0.87500 1.00000
  H9 H 0.75000 0.62500 0.37500 1.00000
  H10 H 0.37500 0.12500 0.75000 1.00000
  H11 H 0.62500 0.87500 0.25000 1.00000
  H12 H 0.50000 0.50000 0.50000 1.00000
  H13 H 0.50000 0.00000 0.00000 1.00000
  H14 H 0.00000 0.00000 0.50000 1.00000
  H15 H 0.25000 0.37500 0.62500 1.00000
  H16 H 0.25000 0.87500 0.12500 1.00000
  H17 H 0.00000 0.50000 0.50000 1.00000
  H18 H 0.87500 0.25000 0.62500 1.00000
  H19 H 0.62500 0.75000 0.87500 1.00000
  H20 H 0.87500 0.62500 0.75000 1.00000
  Pd1 Pd 0.68892 0.09549 0.99840 1.00000
  Pd2 Pd 0.30948 0.49840 0.40291 1.00000
  Pd3 Pd 0.00160 0.40451 0.31108 1.00000
  Pd4 Pd 0.49840 0.18892 0.09549 1.00000
  Pd5 Pd 0.59343 0.68892 0.69052 1.00000
  Pd6 Pd 0.00160 0.59709 0.19052 1.00000
  Pd7 Pd 0.30948 0.81108 0.40657 1.00000
  Pd8 Pd 0.09709 0.90657 0.09549 1.00000
  Pd9 Pd 0.59709 0.00160 0.69052 1.00000
  Pd10 Pd 0.68892 0.59343 0.19052 1.00000
  Pd11 Pd 0.81108 0.50160 0.40451 1.00000
  Pd12 Pd 0.80948 0.90291 0.99840 1.00000
  Pd13 Pd 0.09549 0.68892 0.49840 1.00000
  Pd14 Pd 0.40451 0.40291 0.09343 1.00000
  Pd15 Pd 0.09343 0.90291 0.40451 1.00000
  Pd16 Pd 0.40657 0.09549 0.59709 1.00000
  Pd17 Pd 0.09343 0.19052 0.18892 1.00000
  Pd18 Pd 0.50160 0.69052 0.09709 1.00000
  Pd19 Pd 0.80948 0.90657 0.31108 1.00000
  Pd20 Pd 0.09549 0.40657 0.09709 1.00000
  Pd21 Pd 0.40451 0.00160 0.81108 1.00000
  Pd22 Pd 0.59709 0.59549 0.40657 1.00000
  Pd23 Pd 0.90291 0.80948 0.49840 1.00000
  Pd24 Pd 0.81108 0.30948 0.90657 1.00000
  Pd25 Pd 0.40291 0.40451 0.59343 1.00000
  Pd26 Pd 0.09709 0.19052 0.50160 1.00000
  Pd27 Pd 0.18892 0.69052 0.09343 1.00000
  Pd28 Pd 0.19052 0.09343 0.68892 1.00000
  Pd29 Pd 0.59549 0.99840 0.18892 1.00000
  Pd30 Pd 0.90451 0.59343 0.90291 1.00000
  Pd31 Pd 0.49840 0.30948 0.90291 1.00000
  Pd32 Pd 0.59343 0.90451 0.40291 1.00000
  Pd33 Pd 0.90657 0.80948 0.81108 1.00000
  Pd34 Pd 0.90657 0.09709 0.59549 1.00000
  Pd35 Pd 0.90451 0.31108 0.50160 1.00000
  Pd36 Pd 0.19052 0.09709 0.00160 1.00000
  Pd37 Pd 0.59549 0.59709 0.90657 1.00000
  Pd38 Pd 0.40291 0.99840 0.30948 1.00000
  Pd39 Pd 0.31108 0.40657 0.80948 1.00000
  Pd40 Pd 0.18892 0.49840 0.59549 1.00000
  Pd41 Pd 0.90291 0.09343 0.90451 1.00000
  Pd42 Pd 0.69052 0.18892 0.59343 1.00000
  Pd43 Pd 0.50160 0.81108 0.90451 1.00000
  Pd44 Pd 0.99840 0.40291 0.80948 1.00000
  Pd45 Pd 0.40657 0.31108 0.30948 1.00000
  Pd46 Pd 0.99840 0.59549 0.68892 1.00000
  Pd47 Pd 0.69052 0.50160 0.59709 1.00000
  Pd48 Pd 0.31108 0.90451 0.00160 1.00000
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