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Hf2Ga3Cu

Alexandria ALEX

Alex-ID: agm034991353 · Space group: R-3m (#166)

Basic Information

Formula
Hf2Ga3Cu
Alex-ID
agm034991353
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
98.54
ų
Cell a
5.1206
Å
Cell b
5.1206
Å
Cell c
5.1206
Å
α angle
61.69
°
β angle
61.69
°
γ angle
61.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Ga3Cu
Hf
2.00 · 33.3%
Ga
3.00 · 50.0%
Cu
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0455
eV/atom
Formation energy
-0.3824
eV/atom
Corrected total energy
-35.4490
eV
Raw total energy
-35.4490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.6198
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Hf2Ga3 HfGaCu Hf2Ga5Cu

Computed at

2025-04-13 20:13:25

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: agm034991353).

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 agm034991353
data_agm034991353
_cell_length_a     5.12058
_cell_length_b     5.12058
_cell_length_c     5.12058
_cell_angle_alpha  61.69144
_cell_angle_beta   61.69144
_cell_angle_gamma  61.69144
_cell_volume       98.53839
_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 0.62556 0.62556 0.62556 1.00000
  Hf2 Hf 0.37444 0.37444 0.37444 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.00000 1.00000
  Ga3 Ga 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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