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Hf6Co3CuNi2

Alexandria ALEX

Alex-ID: agm044307750 · Space group: C2/m (#12)

Basic Information

Formula
Hf6Co3CuNi2
Alex-ID
agm044307750
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.17
ų
Cell a
7.6166
Å
Cell b
7.6166
Å
Cell c
6.6333
Å
α angle
77.12
°
β angle
102.88
°
γ angle
148.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6Co3CuNi2
Hf
6.00 · 50.0%
Co
3.00 · 25.0%
Cu
1.00 · 8.3%
Ni
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-0.3994
eV/atom
Corrected total energy
-101.6122
eV
Raw total energy
-101.6122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
7.8741
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_176_spg12

Decomposition

Hf4Co3Cu Hf2CoNi Hf2Cu Hf7Cu10

Computed at

2025-03-14 13:15:42

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: agm044307750).

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 agm044307750
data_agm044307750
_cell_length_a     7.61664
_cell_length_b     7.61664
_cell_length_c     6.63329
_cell_angle_alpha  77.12284
_cell_angle_beta   102.87716
_cell_angle_gamma  148.57786
_cell_volume       195.17069
_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 0.06404 0.93596 0.59387 1.00000
  Hf2 Hf 0.71112 0.28888 0.41633 1.00000
  Hf3 Hf 0.70963 0.29037 0.90238 1.00000
  Hf4 Hf 0.38877 0.61123 0.51164 1.00000
  Hf5 Hf 0.38491 0.61509 0.98474 1.00000
  Hf6 Hf 0.06256 0.93744 0.07990 1.00000
  Co1 Co 0.88684 0.11316 0.74811 1.00000
  Co2 Co 0.52963 0.47037 0.82679 1.00000
  Co3 Co 0.24405 0.75595 0.66954 1.00000
  Cu1 Cu 0.88676 0.11324 0.24845 1.00000
  Ni1 Ni 0.52414 0.47586 0.31064 1.00000
  Ni2 Ni 0.24951 0.75049 0.18538 1.00000
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