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Hf2CuPd2

Alexandria ALEX

Alex-ID: agm014882223 · Space group: I4/mmm (#139)

Basic Information

Formula
Hf2CuPd2
Alex-ID
agm014882223
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
86.38
ų
Cell a
3.4195
Å
Cell b
3.4195
Å
Cell c
7.7741
Å
α angle
77.27
°
β angle
102.73
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2CuPd2
Hf
2.00 · 40.0%
Cu
1.00 · 20.0%
Pd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0474
eV/atom
Formation energy
-0.5474
eV/atom
Corrected total energy
-37.1893
eV
Raw total energy
-37.1893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6417
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C2_27_spg139

Decomposition

HfCuPd HfPd

Computed at

2025-04-16 19:40:04

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: agm014882223).

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 agm014882223
data_agm014882223
_cell_length_a     3.41950
_cell_length_b     3.41950
_cell_length_c     7.77410
_cell_angle_alpha  77.26741
_cell_angle_beta   102.73259
_cell_angle_gamma  90.03269
_cell_volume       86.37630
_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 0.89355 0.10645 0.78661 1.00000
  Hf2 Hf 0.10645 0.89355 0.21339 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.30601 0.69399 0.61246 1.00000
  Pd2 Pd 0.69399 0.30601 0.38754 1.00000
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