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Hf6Co2Ni

Alexandria ALEX

Alex-ID: agm005644797 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Hf6Co2Ni
Alex-ID
agm005644797
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
331.25
ų
Cell a
7.5690
Å
Cell b
7.5690
Å
Cell c
7.5688
Å
α angle
103.71
°
β angle
111.63
°
γ angle
113.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6Co2Ni
Hf
12.00 · 66.7%
Co
4.00 · 22.2%
Ni
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0654
eV/atom
Formation energy
-0.2579
eV/atom
Corrected total energy
-164.1465
eV
Raw total energy
-164.1465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
16.7582
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C6_712_spg71

Decomposition

Hf2Co Hf HfNi

Computed at

2023-07-06 21:16:05.165631

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: agm005644797).

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 agm005644797
data_agm005644797
_cell_length_a     7.56904
_cell_length_b     7.56896
_cell_length_c     7.56885
_cell_angle_alpha  103.71436
_cell_angle_beta   111.62527
_cell_angle_gamma  113.22459
_cell_volume       331.24639
_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 0.51902 0.70367 0.81536 1.00000
  Hf2 Hf 0.48097 0.29633 0.18464 1.00000
  Hf3 Hf 0.11165 0.29631 0.81533 1.00000
  Hf4 Hf 0.88835 0.70369 0.18467 1.00000
  Hf5 Hf 0.80748 0.76958 0.57706 1.00000
  Hf6 Hf 0.19252 0.23042 0.42295 1.00000
  Hf7 Hf 0.19251 0.76957 0.96209 1.00000
  Hf8 Hf 0.80749 0.23043 0.03791 1.00000
  Hf9 Hf 0.69920 0.36929 0.67008 1.00000
  Hf10 Hf 0.30080 0.63071 0.32992 1.00000
  Hf11 Hf 0.30080 0.97088 0.67009 1.00000
  Hf12 Hf 0.69920 0.02912 0.32991 1.00000
  Co1 Co 0.49998 0.36640 0.86640 1.00000
  Co2 Co 0.50002 0.63360 0.13360 1.00000
  Co3 Co 0.65876 1.00000 0.65877 1.00000
  Co4 Co 0.34124 0.00000 0.34123 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
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