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HfAl(H4Pd)2

Alexandria ALEX

Alex-ID: agm007306906 · Space group: C2/m (#12)

Basic Information

Formula
HfAl(H4Pd)2
Alex-ID
agm007306906
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
95.75
ų
Cell a
3.2618
Å
Cell b
4.6995
Å
Cell c
6.6985
Å
α angle
84.26
°
β angle
89.97
°
γ angle
110.29
°

Composition

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

Energy & Stability

Energy above hull
0.2293
eV/atom
Formation energy
-0.1406
eV/atom
Corrected total energy
-51.6891
eV
Raw total energy
-51.6891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_320_spg147

Decomposition

AlPd2 Hf4H15 H2

Computed at

2024-02-08 17:55:29

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: agm007306906).

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 agm007306906
data_agm007306906
_cell_length_a     3.26177
_cell_length_b     4.69945
_cell_length_c     6.69853
_cell_angle_alpha  84.25591
_cell_angle_beta   89.96603
_cell_angle_gamma  110.29354
_cell_volume       95.75301
_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 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.11721 0.23499 0.75326 1.00000
  H2 H 0.80987 0.61935 0.71691 1.00000
  H3 H 0.49887 0.99631 0.70839 1.00000
  H4 H 0.88279 0.76501 0.24674 1.00000
  H5 H 0.19013 0.38065 0.28309 1.00000
  H6 H 0.50113 0.00369 0.29161 1.00000
  H7 H 0.61923 0.23953 0.55492 1.00000
  H8 H 0.38077 0.76047 0.44508 1.00000
  Pd1 Pd 0.69055 0.38105 0.16966 1.00000
  Pd2 Pd 0.30945 0.61895 0.83034 1.00000
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