Hf6Si7Ni16

Alexandria ALEX

Alex-ID: agm003238550 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Hf6Si7Ni16

Alex-ID

agm003238550

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

372.31

Å³

Cell a

8.0750

Cell b

8.0750

Cell c

8.0750

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Hf6Si7Ni16

6.00 · 20.7%

7.00 · 24.1%

16.00 · 55.2%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.7759

eV/atom

Corrected total energy

-212.7239

Raw total energy

-212.7239

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

20.7583

Total magnetisation

-0.0002

μB

Additional Information

Prototype ID

A6B7C16_0_spg225

Decomposition

Hf6Si7Ni16

Computed at

2021-12-15 00:51:14.177823

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: agm003238550).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003238550
data_agm003238550
_cell_length_a     8.07498
_cell_length_b     8.07498
_cell_length_c     8.07498
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       372.31353
_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 0.79441 0.20559 0.79441 1.00000
  Hf2 Hf 0.79441 0.79441 0.20559 1.00000
  Hf3 Hf 0.20559 0.79441 0.79441 1.00000
  Hf4 Hf 0.20559 0.20559 0.79441 1.00000
  Hf5 Hf 0.79441 0.20559 0.20559 1.00000
  Hf6 Hf 0.20559 0.79441 0.20559 1.00000
  Si1 Si 0.00000 0.50000 0.00000 1.00000
  Si2 Si 0.50000 0.50000 0.50000 1.00000
  Si3 Si 0.50000 0.50000 0.00000 1.00000
  Si4 Si 0.50000 0.00000 0.50000 1.00000
  Si5 Si 0.00000 0.50000 0.50000 1.00000
  Si6 Si 0.00000 0.00000 0.50000 1.00000
  Si7 Si 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.16802 0.16802 0.16802 1.00000
  Ni2 Ni 0.61808 0.61808 0.14577 1.00000
  Ni3 Ni 0.38192 0.38192 0.38192 1.00000
  Ni4 Ni 0.16802 0.49596 0.16802 1.00000
  Ni5 Ni 0.16802 0.16802 0.49596 1.00000
  Ni6 Ni 0.14577 0.61808 0.61808 1.00000
  Ni7 Ni 0.61808 0.14577 0.61808 1.00000
  Ni8 Ni 0.83198 0.83198 0.83198 1.00000
  Ni9 Ni 0.85423 0.38192 0.38192 1.00000
  Ni10 Ni 0.38192 0.38192 0.85423 1.00000
  Ni11 Ni 0.38192 0.85423 0.38192 1.00000
  Ni12 Ni 0.50404 0.83198 0.83198 1.00000
  Ni13 Ni 0.61808 0.61808 0.61808 1.00000
  Ni14 Ni 0.83198 0.83198 0.50404 1.00000
  Ni15 Ni 0.49596 0.16802 0.16802 1.00000
  Ni16 Ni 0.83198 0.50404 0.83198 1.00000

Get direct link