Navigation

HEAS Data Platform · Materials Science Database

Hf(In3Ga4)2

Alexandria ALEX

Alex-ID: agm072968427 · Space group: R-3 (#148)

Basic Information

Formula
Hf(In3Ga4)2
Alex-ID
agm072968427
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
331.63
ų
Cell a
7.3548
Å
Cell b
7.3548
Å
Cell c
7.3548
Å
α angle
68.47
°
β angle
68.47
°
γ angle
68.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(In3Ga4)2
Hf
1.00 · 6.7%
In
6.00 · 40.0%
Ga
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1141
eV/atom
Formation energy
0.0115
eV/atom
Corrected total energy
-50.6329
eV
Raw total energy
-50.6329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0504
eV
DOS at Fermi level
7.8328
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_366_spg148

Decomposition

HfGa3 Ga In

Computed at

2024-10-06 05:54:04.671017

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: agm072968427).

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 agm072968427
data_agm072968427
_cell_length_a     7.35480
_cell_length_b     7.35480
_cell_length_c     7.35480
_cell_angle_alpha  68.47124
_cell_angle_beta   68.47124
_cell_angle_gamma  68.47124
_cell_volume       331.63106
_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 0.00000 1.00000
  In1 In 0.18332 0.64058 0.40790 1.00000
  In2 In 0.40790 0.18332 0.64058 1.00000
  In3 In 0.64058 0.40790 0.18332 1.00000
  In4 In 0.81668 0.35942 0.59210 1.00000
  In5 In 0.59210 0.81668 0.35942 1.00000
  In6 In 0.35942 0.59210 0.81668 1.00000
  Ga1 Ga 0.17917 0.17917 0.17917 1.00000
  Ga2 Ga 0.82083 0.82083 0.82083 1.00000
  Ga3 Ga 0.84627 0.01142 0.42069 1.00000
  Ga4 Ga 0.42069 0.84627 0.01142 1.00000
  Ga5 Ga 0.01142 0.42069 0.84627 1.00000
  Ga6 Ga 0.15373 0.98858 0.57931 1.00000
  Ga7 Ga 0.57931 0.15373 0.98858 1.00000
  Ga8 Ga 0.98858 0.57931 0.15373 1.00000
Get direct link