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Hf3Ni2

Alexandria ALEX

Alex-ID: agm003286705 · Space group: Immm (#71)

Basic Information

Formula
Hf3Ni2
Alex-ID
agm003286705
Elements
2
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
88.47
ų
Cell a
3.8981
Å
Cell b
5.3181
Å
Cell c
5.3181
Å
α angle
62.67
°
β angle
68.50
°
γ angle
68.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Ni2
Hf
3.00 · 60.0%
Ni
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1268
eV/atom
Formation energy
-0.2879
eV/atom
Corrected total energy
-42.8677
eV
Raw total energy
-42.8677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
5.1834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_36_spg71

Decomposition

HfNi Hf

Computed at

2022-01-15 15:32:17.868476

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: agm003286705).

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 agm003286705
data_agm003286705
_cell_length_a     3.89814
_cell_length_b     5.31814
_cell_length_c     5.31814
_cell_angle_alpha  62.66791
_cell_angle_beta   68.50042
_cell_angle_gamma  68.50042
_cell_volume       88.46739
_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 0.00000 1.00000
  Hf2 Hf 0.80120 0.69880 0.69880 1.00000
  Hf3 Hf 0.19880 0.30120 0.30120 1.00000
  Ni1 Ni 0.50000 0.28607 0.71393 1.00000
  Ni2 Ni 0.50000 0.71393 0.28607 1.00000
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