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HfCo3Ni2

Alexandria ALEX

Alex-ID: agm031237267 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
HfCo3Ni2
Alex-ID
agm031237267
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
76.72
ų
Cell a
4.6973
Å
Cell b
4.6973
Å
Cell c
4.0147
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfCo3Ni2
Hf
1.00 · 16.7%
Co
3.00 · 50.0%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1095
eV/atom
Formation energy
-0.1936
eV/atom
Corrected total energy
-44.0541
eV
Raw total energy
-44.0541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
6.8020
Total magnetisation
4.3802
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Hf6Co23 HfNi3 Co

Computed at

2024-09-13 13:13:45.022554

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: agm031237267).

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 agm031237267
data_agm031237267
_cell_length_a     4.69728
_cell_length_b     4.69728
_cell_length_c     4.01474
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       76.71532
_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
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.66667 0.33333 0.00000 1.00000
  Ni2 Ni 0.33333 0.66667 0.00000 1.00000
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