Navigation

HEAS Data Platform · Materials Science Database

Hf6In3Si

Alexandria ALEX

Alex-ID: agm003579697 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Hf6In3Si
Alex-ID
agm003579697
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
445.54
ų
Cell a
5.4681
Å
Cell b
8.5210
Å
Cell c
9.5623
Å
α angle
90.00
°
β angle
90.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6In3Si
Hf
12.00 · 60.0%
In
6.00 · 30.0%
Si
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2823
eV/atom
Formation energy
-0.0426
eV/atom
Corrected total energy
-147.7571
eV
Raw total energy
-147.7571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
15.5327
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_289_spg14

Decomposition

Hf2In5 Hf2In Hf2Si

Computed at

2022-04-26 02:32:16.861203

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: agm003579697).

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 agm003579697
data_agm003579697
_cell_length_a     5.46813
_cell_length_b     8.52100
_cell_length_c     9.56225
_cell_angle_alpha  90.00000
_cell_angle_beta   90.24924
_cell_angle_gamma  90.00000
_cell_volume       445.53826
_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 0.59873 0.16453 0.95632 1.00000
  Hf2 Hf 0.58102 0.20263 0.55977 1.00000
  Hf3 Hf 0.65899 0.39519 0.26640 1.00000
  Hf4 Hf 0.34101 0.60481 0.73360 1.00000
  Hf5 Hf 0.41898 0.79737 0.44023 1.00000
  Hf6 Hf 0.40127 0.83547 0.04368 1.00000
  Hf7 Hf 0.09873 0.33547 0.45632 1.00000
  Hf8 Hf 0.08102 0.29737 0.05977 1.00000
  Hf9 Hf 0.15899 0.10481 0.76640 1.00000
  Hf10 Hf 0.84101 0.89519 0.23360 1.00000
  Hf11 Hf 0.91898 0.70263 0.94023 1.00000
  Hf12 Hf 0.90127 0.66453 0.54368 1.00000
  In1 In 0.63009 0.90736 0.73733 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.36991 0.09264 0.26267 1.00000
  In4 In 0.13009 0.59264 0.23733 1.00000
  In5 In 0.00000 0.00000 0.50000 1.00000
  In6 In 0.86991 0.40736 0.76267 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  Si2 Si 0.00000 0.00000 0.00000 1.00000
Get direct link