Hf3(CuNi2)2

Alexandria ALEX

Alex-ID: agm005686292 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Hf3(CuNi2)2

Alex-ID

agm005686292

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

262.97

Å³

Cell a

4.6553

Cell b

7.7320

Cell c

7.7320

α angle

73.47

β angle

82.21

γ angle

82.21

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Hf3(CuNi2)2

6.00 · 33.3%

4.00 · 22.2%

8.00 · 44.4%

Energy & Stability

Energy above hull

0.1176

eV/atom

Formation energy

-0.3012

eV/atom

Corrected total energy

-128.0531

Raw total energy

-128.0531

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0604

DOS at Fermi level

9.1903

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C4_860_spg15

Decomposition

HfCuNi HfNi3 HfNi

Computed at

2023-06-27 17:51:19.717033

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: agm005686292).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005686292
data_agm005686292
_cell_length_a     4.65531
_cell_length_b     7.73203
_cell_length_c     7.73203
_cell_angle_alpha  73.47110
_cell_angle_beta   82.20755
_cell_angle_gamma  82.20753
_cell_volume       262.96693
_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 0.08628 0.95492 0.71288 1.00000
  Hf2 Hf 0.41372 0.28712 0.04508 1.00000
  Hf3 Hf 0.91372 0.04508 0.28712 1.00000
  Hf4 Hf 0.58628 0.71288 0.95492 1.00000
  Hf5 Hf 0.25000 0.36591 0.63409 1.00000
  Hf6 Hf 0.75000 0.63409 0.36591 1.00000
  Cu1 Cu 0.20089 0.73486 0.48818 1.00000
  Cu2 Cu 0.29911 0.51183 0.26514 1.00000
  Cu3 Cu 0.79911 0.26514 0.51182 1.00000
  Cu4 Cu 0.70089 0.48817 0.73486 1.00000
  Ni1 Ni 0.53360 0.06800 0.82084 1.00000
  Ni2 Ni 0.96640 0.17916 0.93200 1.00000
  Ni3 Ni 0.46640 0.93200 0.17916 1.00000
  Ni4 Ni 0.03360 0.82084 0.06800 1.00000
  Ni5 Ni 0.64188 0.84823 0.59108 1.00000
  Ni6 Ni 0.85812 0.40892 0.15177 1.00000
  Ni7 Ni 0.35812 0.15177 0.40892 1.00000
  Ni8 Ni 0.14188 0.59108 0.84823 1.00000

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