Navigation

HEAS Data Platform · Materials Science Database

HfCd(H4Pd)2

Alexandria ALEX

Alex-ID: agm007621166 · Space group: P1 (#1)

Basic Information

Formula
HfCd(H4Pd)2
Alex-ID
agm007621166
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
130.98
ų
Cell a
4.8429
Å
Cell b
5.4387
Å
Cell c
6.6519
Å
α angle
60.99
°
β angle
64.47
°
γ angle
62.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfCd(H4Pd)2
Hf
1.00 · 8.3%
Cd
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1589
eV/atom
Formation energy
-0.1160
eV/atom
Corrected total energy
-48.5724
eV
Raw total energy
-48.5724
eV

Electronic Structure

Indirect band gap
0.7481
eV
Direct band gap
0.8238
eV
DOS at Fermi level
-0.0935
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1508_spg12

Decomposition

Hf4H15 CdPd HfPd3 H2

Computed at

2025-05-27 08:37:59

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: agm007621166).

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 agm007621166
data_agm007621166
_cell_length_a     4.84293
_cell_length_b     5.43874
_cell_length_c     6.65192
_cell_angle_alpha  60.99252
_cell_angle_beta   64.46963
_cell_angle_gamma  62.49569
_cell_volume       130.97972
_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
  Hf1 Hf 0.44469 0.98777 0.49300 1.00000
  Cd1 Cd 0.01111 0.99751 0.99832 1.00000
  H1 H 0.11410 0.40272 0.34475 1.00000
  H2 H 0.99440 0.98306 0.69699 1.00000
  H3 H 0.80599 0.58913 0.66028 1.00000
  H4 H 0.44442 0.92156 0.81110 1.00000
  H5 H 0.60487 0.19424 0.15107 1.00000
  H6 H 0.59596 0.35221 0.37843 1.00000
  H7 H 0.34115 0.56631 0.68089 1.00000
  H8 H 0.22147 0.98938 0.29388 1.00000
  Pd1 Pd 0.18455 0.64239 0.42063 1.00000
  Pd2 Pd 0.73729 0.37374 0.57068 1.00000
Get direct link