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Hf6Ga2Ni

Alexandria ALEX

Alex-ID: agm003494563 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Hf6Ga2Ni
Alex-ID
agm003494563
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
359.68
ų
Cell a
5.5838
Å
Cell b
7.1772
Å
Cell c
8.9748
Å
α angle
90.00
°
β angle
89.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6Ga2Ni
Hf
12.00 · 66.7%
Ga
4.00 · 22.2%
Ni
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1844
eV/atom
Formation energy
-0.2068
eV/atom
Corrected total energy
-146.8482
eV
Raw total energy
-146.8482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0260
eV
DOS at Fermi level
18.1256
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_647_spg14

Decomposition

Hf6Ga2Ni

Computed at

2022-04-25 12:28:36.172338

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: agm003494563).

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 agm003494563
data_agm003494563
_cell_length_a     5.58383
_cell_length_b     7.17724
_cell_length_c     8.97485
_cell_angle_alpha  89.99982
_cell_angle_beta   89.85759
_cell_angle_gamma  89.99962
_cell_volume       359.67962
_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 0.85450 0.96441 0.23877 1.00000
  Hf2 Hf 0.86756 0.66239 0.54949 1.00000
  Hf3 Hf 0.88431 0.70233 0.95293 1.00000
  Hf4 Hf 0.61569 0.20233 0.54708 1.00000
  Hf5 Hf 0.63245 0.16238 0.95051 1.00000
  Hf6 Hf 0.64549 0.46441 0.26123 1.00000
  Hf7 Hf 0.14550 0.03559 0.76123 1.00000
  Hf8 Hf 0.13244 0.33761 0.45051 1.00000
  Hf9 Hf 0.11569 0.29767 0.04707 1.00000
  Hf10 Hf 0.38431 0.79767 0.45292 1.00000
  Hf11 Hf 0.36755 0.83762 0.04949 1.00000
  Hf12 Hf 0.35451 0.53559 0.73877 1.00000
  Ga1 Ga 0.89499 0.38641 0.75948 1.00000
  Ga2 Ga 0.60500 0.88640 0.74051 1.00000
  Ga3 Ga 0.39500 0.11360 0.25949 1.00000
  Ga4 Ga 0.10501 0.61359 0.24052 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
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