Navigation

HEAS Data Platform · Materials Science Database

Hf3Ga3Cu

Alexandria ALEX

Alex-ID: agm005937331 · Space group: C2/m (#12)

Basic Information

Formula
Hf3Ga3Cu
Alex-ID
agm005937331
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.49
ų
Cell a
3.9960
Å
Cell b
5.4040
Å
Cell c
12.5648
Å
α angle
83.61
°
β angle
80.85
°
γ angle
68.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Ga3Cu
Hf
6.00 · 42.9%
Ga
6.00 · 42.9%
Cu
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-0.4451
eV/atom
Corrected total energy
-92.4484
eV
Raw total energy
-92.4484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0454
eV
DOS at Fermi level
9.9298
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3_609_spg12

Decomposition

HfGaCu HfGa

Computed at

2023-08-04 22:27:44.263832

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: agm005937331).

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 agm005937331
data_agm005937331
_cell_length_a     3.99595
_cell_length_b     5.40401
_cell_length_c     12.56480
_cell_angle_alpha  83.61415
_cell_angle_beta   80.85035
_cell_angle_gamma  68.30155
_cell_volume       248.48636
_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 0.52277 0.32999 0.62446 1.00000
  Hf2 Hf 0.47723 0.67001 0.37554 1.00000
  Hf3 Hf 0.26030 0.25528 0.22412 1.00000
  Hf4 Hf 0.73970 0.74472 0.77588 1.00000
  Hf5 Hf 0.39430 0.29048 0.92091 1.00000
  Hf6 Hf 0.60570 0.70952 0.07909 1.00000
  Ga1 Ga 0.86566 0.72401 0.54466 1.00000
  Ga2 Ga 0.13434 0.27599 0.45534 1.00000
  Ga3 Ga 0.11752 0.83885 0.92610 1.00000
  Ga4 Ga 0.88248 0.16115 0.07390 1.00000
  Ga5 Ga 0.97709 0.81544 0.23038 1.00000
  Ga6 Ga 0.02291 0.18456 0.76962 1.00000
  Cu1 Cu 0.76317 0.08377 0.38989 1.00000
  Cu2 Cu 0.23683 0.91623 0.61011 1.00000
Get direct link