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Hf6NbIn

Alexandria ALEX

Alex-ID: agm005806838 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Hf6NbIn
Alex-ID
agm005806838
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
171.57
ų
Cell a
4.9647
Å
Cell b
4.9647
Å
Cell c
8.5336
Å
α angle
73.09
°
β angle
73.09
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6NbIn
Hf
6.00 · 75.0%
Nb
1.00 · 12.5%
In
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1579
eV/atom
Formation energy
0.0895
eV/atom
Corrected total energy
-71.8442
eV
Raw total energy
-71.8442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
13.6193
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

ABC6_40_spg166

Decomposition

HfNb17 Hf3In Hf

Computed at

2023-07-25 00:04:09.574192

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: agm005806838).

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 agm005806838
data_agm005806838
_cell_length_a     4.96468
_cell_length_b     4.96468
_cell_length_c     8.53362
_cell_angle_alpha  73.08873
_cell_angle_beta   73.08875
_cell_angle_gamma  59.99996
_cell_volume       171.57401
_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 0.62820 0.62820 0.11540 1.00000
  Hf2 Hf 0.12425 0.12425 0.62726 1.00000
  Hf3 Hf 0.87575 0.87575 0.37274 1.00000
  Hf4 Hf 0.37180 0.37180 0.88460 1.00000
  Hf5 Hf 0.25262 0.25262 0.24215 1.00000
  Hf6 Hf 0.74738 0.74738 0.75785 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
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