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HfCuNi

Alexandria ALEX

Alex-ID: agm005643201 · Space group: P4/mmm (#123)

Basic Information

Formula
HfCuNi
Alex-ID
agm005643201
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
87.75
ų
Cell a
4.6262
Å
Cell b
3.2709
Å
Cell c
8.2019
Å
α angle
90.00
°
β angle
90.00
°
γ angle
135.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfCuNi
Hf
2.00 · 33.3%
Cu
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
-0.3084
eV/atom
Corrected total energy
-41.6448
eV
Raw total energy
-41.6448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
3.3468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_86_spg129

Decomposition

HfCuNi

Computed at

2023-06-19 11:25:08.448108

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: agm005643201).

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 agm005643201
data_agm005643201
_cell_length_a     4.62624
_cell_length_b     3.27094
_cell_length_c     8.20189
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  135.00525
_cell_volume       87.75256
_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 0.69452 0.38904 0.00000 1.00000
  Hf2 Hf 0.19435 0.38870 0.50000 1.00000
  Cu1 Cu 0.69437 0.38875 0.32707 1.00000
  Cu2 Cu 0.69437 0.38875 0.67293 1.00000
  Ni1 Ni 0.19449 0.38898 0.82949 1.00000
  Ni2 Ni 0.19449 0.38898 0.17051 1.00000
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