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HfH6Pd

Alexandria ALEX

Alex-ID: agm076209545 · Space group: P1 (#1)

Basic Information

Formula
HfH6Pd
Alex-ID
agm076209545
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
84.60
ų
Cell a
3.0989
Å
Cell b
4.5618
Å
Cell c
6.1894
Å
α angle
88.24
°
β angle
104.67
°
γ angle
89.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfH6Pd
Hf
1.00 · 12.5%
H
6.00 · 75.0%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1047
eV/atom
Formation energy
-0.2066
eV/atom
Corrected total energy
-36.2372
eV
Raw total energy
-36.2372
eV

Electronic Structure

Indirect band gap
0.2683
eV
Direct band gap
1.0009
eV
DOS at Fermi level
0.3680
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1137_spg2

Decomposition

Hf4H15 HfPd3 H2

Computed at

2025-06-26 17:40:17

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: agm076209545).

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 agm076209545
data_agm076209545
_cell_length_a     3.09889
_cell_length_b     4.56178
_cell_length_c     6.18938
_cell_angle_alpha  88.23995
_cell_angle_beta   104.67432
_cell_angle_gamma  89.88935
_cell_volume       84.59780
_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 0.92627 0.11964 0.05371 1.00000
  H1 H 0.84534 0.02476 0.70919 1.00000
  H2 H 0.40203 0.84208 0.99089 1.00000
  H3 H 0.68786 0.90523 0.74178 1.00000
  H4 H 0.32411 0.26131 0.86831 1.00000
  H5 H 0.54373 0.21786 0.29192 1.00000
  H6 H 0.05299 0.81766 0.29913 1.00000
  Pd1 Pd 0.51685 0.58856 0.22587 1.00000
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