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Hf3Ga6Cu

Alexandria ALEX

Alex-ID: agm003572082 · Space group: R-3c (#167)

Basic Information

Formula
Hf3Ga6Cu
Alex-ID
agm003572082
Elements
3
Sites
20
Space group
R-3c (#167)
Crystal system
trigonal
Volume
347.05
ų
Cell a
7.0826
Å
Cell b
7.0826
Å
Cell c
7.0826
Å
α angle
96.83
°
β angle
96.83
°
γ angle
96.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Ga6Cu
Hf
6.00 · 30.0%
Ga
12.00 · 60.0%
Cu
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0866
eV/atom
Formation energy
-0.3385
eV/atom
Corrected total energy
-111.1626
eV
Raw total energy
-111.1626
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_320_spg167

Decomposition

Hf2Ga3 HfGaCu Hf2Ga5Cu

Computed at

2022-03-29 01:23:32.729684

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: agm003572082).

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 agm003572082
data_agm003572082
_cell_length_a     7.08256
_cell_length_b     7.08256
_cell_length_c     7.08256
_cell_angle_alpha  96.83027
_cell_angle_beta   96.83027
_cell_angle_gamma  96.83027
_cell_volume       347.04877
_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 0.24998 0.81523 0.68468 1.00000
  Hf2 Hf 0.81523 0.68468 0.24998 1.00000
  Hf3 Hf 0.31532 0.75002 0.18477 1.00000
  Hf4 Hf 0.68468 0.24998 0.81523 1.00000
  Hf5 Hf 0.18477 0.31532 0.75002 1.00000
  Hf6 Hf 0.75002 0.18477 0.31532 1.00000
  Ga1 Ga 0.35511 0.08558 0.01619 1.00000
  Ga2 Ga 0.91442 0.98381 0.64489 1.00000
  Ga3 Ga 0.58566 0.85516 0.51635 1.00000
  Ga4 Ga 0.98381 0.64489 0.91442 1.00000
  Ga5 Ga 0.51635 0.58566 0.85516 1.00000
  Ga6 Ga 0.14484 0.48365 0.41434 1.00000
  Ga7 Ga 0.85516 0.51635 0.58566 1.00000
  Ga8 Ga 0.48365 0.41434 0.14484 1.00000
  Ga9 Ga 0.01619 0.35511 0.08558 1.00000
  Ga10 Ga 0.41434 0.14484 0.48365 1.00000
  Ga11 Ga 0.08558 0.01619 0.35511 1.00000
  Ga12 Ga 0.64489 0.91442 0.98381 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
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