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HfGa2Cu3

Alexandria ALEX

Alex-ID: agm012334445 · Space group: P6_3/mmc (#194)

Basic Information

Formula
HfGa2Cu3
Alex-ID
agm012334445
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
176.40
ų
Cell a
4.1948
Å
Cell b
4.1948
Å
Cell c
11.5758
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfGa2Cu3
Hf
2.00 · 16.7%
Ga
4.00 · 33.3%
Cu
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-0.2079
eV/atom
Corrected total energy
-59.4782
eV
Raw total energy
-59.4782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7806
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_14_spg194

Decomposition

HfGaCu Hf2Ga5Cu Cu

Computed at

2025-04-15 05:01:44

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: agm012334445).

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 agm012334445
data_agm012334445
_cell_length_a     4.19476
_cell_length_b     4.19476
_cell_length_c     11.57580
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       176.39888
_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 0.00000 0.00000 0.25000 1.00000
  Hf2 Hf 0.00000 0.00000 0.75000 1.00000
  Ga1 Ga 0.66667 0.33333 0.40138 1.00000
  Ga2 Ga 0.33333 0.66667 0.59862 1.00000
  Ga3 Ga 0.33333 0.66667 0.90138 1.00000
  Ga4 Ga 0.66667 0.33333 0.09862 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Cu3 Cu 0.66667 0.33333 0.63492 1.00000
  Cu4 Cu 0.33333 0.66667 0.13492 1.00000
  Cu5 Cu 0.66667 0.33333 0.86508 1.00000
  Cu6 Cu 0.33333 0.66667 0.36508 1.00000
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