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Hf3(AlPd)2

Alexandria ALEX

Alex-ID: agm009769441 · Space group: C2/m (#12)

Basic Information

Formula
Hf3(AlPd)2
Alex-ID
agm009769441
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.10
ų
Cell a
5.4421
Å
Cell b
5.4421
Å
Cell c
7.4641
Å
α angle
82.88
°
β angle
82.88
°
γ angle
35.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3(AlPd)2
Hf
3.00 · 42.9%
Al
2.00 · 28.6%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1152
eV/atom
Formation energy
-0.5337
eV/atom
Corrected total energy
-51.4727
eV
Raw total energy
-51.4727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0724
eV
DOS at Fermi level
3.6730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1615_spg12

Decomposition

Hf2Al3Pd HfAlPd Hf2Pd

Computed at

2024-03-02 21:37:05.138461

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: agm009769441).

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 agm009769441
data_agm009769441
_cell_length_a     5.44215
_cell_length_b     5.44215
_cell_length_c     7.46413
_cell_angle_alpha  82.88052
_cell_angle_beta   82.88052
_cell_angle_gamma  35.44127
_cell_volume       127.09874
_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 0.50000 0.50000 0.50000 1.00000
  Hf2 Hf 0.63078 0.63078 0.07308 1.00000
  Hf3 Hf 0.36922 0.36922 0.92692 1.00000
  Al1 Al 0.88888 0.88888 0.23614 1.00000
  Al2 Al 0.11112 0.11112 0.76386 1.00000
  Pd1 Pd 0.79895 0.79895 0.63932 1.00000
  Pd2 Pd 0.20105 0.20105 0.36068 1.00000
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