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Hf6Co3Ni

Alexandria ALEX

Alex-ID: agm005990215 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Hf6Co3Ni
Alex-ID
agm005990215
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
359.78
ų
Cell a
3.4038
Å
Cell b
9.7058
Å
Cell c
11.7381
Å
α angle
111.91
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6Co3Ni
Hf
12.00 · 60.0%
Co
6.00 · 30.0%
Ni
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1738
eV/atom
Formation energy
-0.2046
eV/atom
Corrected total energy
-177.8435
eV
Raw total energy
-177.8435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.1223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_323_spg11

Decomposition

Hf2CoNi Hf2Co

Computed at

2023-09-14 10:55:10

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: agm005990215).

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 agm005990215
data_agm005990215
_cell_length_a     3.40379
_cell_length_b     9.70577
_cell_length_c     11.73808
_cell_angle_alpha  111.90909
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.77669
_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 0.75000 0.46993 0.61286 1.00000
  Hf2 Hf 0.25000 0.53007 0.38714 1.00000
  Hf3 Hf 0.75000 0.83769 0.08800 1.00000
  Hf4 Hf 0.25000 0.16231 0.91200 1.00000
  Hf5 Hf 0.75000 0.43624 0.10415 1.00000
  Hf6 Hf 0.25000 0.56376 0.89585 1.00000
  Hf7 Hf 0.75000 0.74889 0.31846 1.00000
  Hf8 Hf 0.25000 0.25111 0.68154 1.00000
  Hf9 Hf 0.75000 0.11083 0.44311 1.00000
  Hf10 Hf 0.25000 0.88917 0.55689 1.00000
  Hf11 Hf 0.75000 0.81475 0.79678 1.00000
  Hf12 Hf 0.25000 0.18525 0.20322 1.00000
  Co1 Co 0.75000 0.35133 0.85723 1.00000
  Co2 Co 0.25000 0.64867 0.14277 1.00000
  Co3 Co 0.75000 0.69161 0.54782 1.00000
  Co4 Co 0.25000 0.30839 0.45218 1.00000
  Co5 Co 0.75000 0.09887 0.04028 1.00000
  Co6 Co 0.25000 0.90113 0.95972 1.00000
  Ni1 Ni 0.75000 0.05642 0.71708 1.00000
  Ni2 Ni 0.25000 0.94358 0.28292 1.00000
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