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Hf2CuNi3

Alexandria ALEX

Alex-ID: agm043554638 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Hf2CuNi3
Alex-ID
agm043554638
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
173.67
ų
Cell a
4.3537
Å
Cell b
4.3537
Å
Cell c
10.5797
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2CuNi3
Hf
4.00 · 33.3%
Cu
2.00 · 16.7%
Ni
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0951
eV/atom
Formation energy
-0.3521
eV/atom
Corrected total energy
-87.0622
eV
Raw total energy
-87.0622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2307_spg63

Decomposition

HfCuNi HfNi3 HfNi

Computed at

2025-04-14 04:31:37

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: agm043554638).

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 agm043554638
data_agm043554638
_cell_length_a     4.35370
_cell_length_b     4.35370
_cell_length_c     10.57968
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       173.66833
_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 0.00000 0.50000 1.00000
  Hf2 Hf 0.33333 0.66667 0.19048 1.00000
  Hf3 Hf 0.66667 0.33333 0.80952 1.00000
  Hf4 Hf 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.33333 0.66667 0.66864 1.00000
  Cu2 Cu 0.66667 0.33333 0.33136 1.00000
  Ni1 Ni 0.33333 0.66667 0.43174 1.00000
  Ni2 Ni 0.66667 0.33333 0.07615 1.00000
  Ni3 Ni 0.00000 0.00000 0.75111 1.00000
  Ni4 Ni 0.00000 0.00000 0.24889 1.00000
  Ni5 Ni 0.33333 0.66667 0.92385 1.00000
  Ni6 Ni 0.66667 0.33333 0.56826 1.00000
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