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Hf4NiPd

Alexandria ALEX

Alex-ID: agm005879331 · Space group: P4/mcc (#124)

Alexandria Database API

Basic Information

Formula
Hf4NiPd
Alex-ID
agm005879331
Elements
3
Sites
12
Space group
P4/mcc (#124)
Crystal system
tetragonal
Volume
226.96
ų
Cell a
5.3336
Å
Cell b
6.5232
Å
Cell c
6.5233
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4NiPd
Hf
8.00 · 66.7%
Ni
2.00 · 16.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-0.3988
eV/atom
Corrected total energy
-106.3663
eV
Raw total energy
-106.3663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.2350
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_150_spg124

Decomposition

Hf2Pd HfNi Hf

Computed at

2023-07-30 19:41:13.585043

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: agm005879331).

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 agm005879331
data_agm005879331
_cell_length_a     5.33364
_cell_length_b     6.52320
_cell_length_c     6.52326
_cell_angle_alpha  90.00009
_cell_angle_beta   89.99951
_cell_angle_gamma  89.99972
_cell_volume       226.95965
_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 0.17001 0.65278 1.00000
  Hf2 Hf 1.00000 0.82999 0.34722 1.00000
  Hf3 Hf 1.00000 0.34722 0.17001 1.00000
  Hf4 Hf 0.00000 0.65278 0.82999 1.00000
  Hf5 Hf 0.50000 0.82999 0.65278 1.00000
  Hf6 Hf 0.50000 0.17001 0.34722 1.00000
  Hf7 Hf 0.50000 0.65278 0.17001 1.00000
  Hf8 Hf 0.50000 0.34722 0.82999 1.00000
  Ni1 Ni 0.25000 0.50000 0.50000 1.00000
  Ni2 Ni 0.75000 0.50000 0.50000 1.00000
  Pd1 Pd 0.25000 0.00000 0.00000 1.00000
  Pd2 Pd 0.75000 0.00000 0.00000 1.00000
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