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Hf6Co2CuNi3

Alexandria ALEX

Alex-ID: agm047520146 · Space group: C2/m (#12)

Basic Information

Formula
Hf6Co2CuNi3
Alex-ID
agm047520146
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.08
ų
Cell a
7.5568
Å
Cell b
7.5568
Å
Cell c
6.7194
Å
α angle
77.10
°
β angle
102.90
°
γ angle
148.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6Co2CuNi3
Hf
6.00 · 50.0%
Co
2.00 · 16.7%
Cu
1.00 · 8.3%
Ni
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-0.4084
eV/atom
Corrected total energy
-100.3800
eV
Raw total energy
-100.3800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_548_spg8

Decomposition

Hf2CoNi Hf4CoNi3 Hf2Cu Hf7Cu10

Computed at

2025-02-24 21:49:01

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: agm047520146).

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 agm047520146
data_agm047520146
_cell_length_a     7.55678
_cell_length_b     7.55678
_cell_length_c     6.71944
_cell_angle_alpha  77.10349
_cell_angle_beta   102.89651
_cell_angle_gamma  148.30865
_cell_volume       196.08065
_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 0.67689 0.32311 0.33381 1.00000
  Hf2 Hf 0.32164 0.67836 0.15547 1.00000
  Hf3 Hf 0.32311 0.67689 0.66619 1.00000
  Hf4 Hf 0.00291 0.99709 0.76094 1.00000
  Hf5 Hf 0.99709 0.00291 0.23906 1.00000
  Hf6 Hf 0.67836 0.32164 0.84453 1.00000
  Co1 Co 0.14160 0.85840 0.07976 1.00000
  Co2 Co 0.85840 0.14160 0.92024 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.13690 0.86310 0.55899 1.00000
  Ni3 Ni 0.86310 0.13690 0.44101 1.00000
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