Navigation

HEAS Data Platform · Materials Science Database

Hf3Ga3Tc

Alexandria ALEX

Alex-ID: agm003545131 · Space group: C2/m (#12)

Basic Information

Formula
Hf3Ga3Tc
Alex-ID
agm003545131
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.11
ų
Cell a
5.5982
Å
Cell b
5.5982
Å
Cell c
8.5076
Å
α angle
90.74
°
β angle
90.74
°
γ angle
104.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Ga3Tc
Hf
6.00 · 42.9%
Ga
6.00 · 42.9%
Tc
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1479
eV/atom
Formation energy
-0.3643
eV/atom
Corrected total energy
-103.7286
eV
Raw total energy
-103.7286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0706
eV
DOS at Fermi level
5.6308
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_296_spg12

Decomposition

Hf2Ga2Tc Hf3GaTc2 Hf2Ga3

Computed at

2022-03-24 16:48:22.948293

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: agm003545131).

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 agm003545131
data_agm003545131
_cell_length_a     5.59819
_cell_length_b     5.59819
_cell_length_c     8.50756
_cell_angle_alpha  90.73564
_cell_angle_beta   90.73564
_cell_angle_gamma  104.46705
_cell_volume       258.11359
_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 0.57442 0.57442 0.30860 1.00000
  Hf2 Hf 0.18474 0.81526 0.50000 1.00000
  Hf3 Hf 0.81526 0.18474 0.50000 1.00000
  Hf4 Hf 0.25515 0.74485 0.00000 1.00000
  Hf5 Hf 0.74485 0.25515 0.00000 1.00000
  Hf6 Hf 0.42558 0.42558 0.69140 1.00000
  Ga1 Ga 0.97639 0.97639 0.22749 1.00000
  Ga2 Ga 0.94813 0.53027 0.74296 1.00000
  Ga3 Ga 0.53027 0.94813 0.74296 1.00000
  Ga4 Ga 0.05187 0.46973 0.25704 1.00000
  Ga5 Ga 0.46973 0.05187 0.25704 1.00000
  Ga6 Ga 0.02361 0.02361 0.77251 1.00000
  Tc1 Tc 0.73409 0.73409 0.98831 1.00000
  Tc2 Tc 0.26591 0.26591 0.01169 1.00000
Get direct link