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Hf2Al2Pd3

Alexandria ALEX

Alex-ID: agm011364367 · Space group: C2/m (#12)

Basic Information

Formula
Hf2Al2Pd3
Alex-ID
agm011364367
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
120.22
ų
Cell a
5.6215
Å
Cell b
5.6215
Å
Cell c
6.9116
Å
α angle
82.24
°
β angle
82.24
°
γ angle
33.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Al2Pd3
Hf
2.00 · 28.6%
Al
2.00 · 28.6%
Pd
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1861
eV/atom
Formation energy
-0.6017
eV/atom
Corrected total energy
-47.1887
eV
Raw total energy
-47.1887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0918
eV
DOS at Fermi level
3.5587
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_533_spg12

Decomposition

HfAlPd HfAlPd2

Computed at

2024-03-10 00:32:54.801818

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: agm011364367).

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 agm011364367
data_agm011364367
_cell_length_a     5.62149
_cell_length_b     5.62149
_cell_length_c     6.91163
_cell_angle_alpha  82.23994
_cell_angle_beta   82.23994
_cell_angle_gamma  33.77836
_cell_volume       120.21982
_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 0.86934 0.86934 0.42402 1.00000
  Hf2 Hf 0.13066 0.13066 0.57598 1.00000
  Al1 Al 0.60612 0.60612 0.22557 1.00000
  Al2 Al 0.39388 0.39388 0.77443 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.70791 0.70791 0.84710 1.00000
  Pd3 Pd 0.29209 0.29209 0.15290 1.00000
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