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Hf6SiPb

Alexandria ALEX

Alex-ID: agm003773005 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Hf6SiPb
Alex-ID
agm003773005
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
177.56
ų
Cell a
6.0391
Å
Cell b
6.0391
Å
Cell c
6.1347
Å
α angle
108.41
°
β angle
108.41
°
γ angle
108.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6SiPb
Hf
6.00 · 75.0%
Si
1.00 · 12.5%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.3741
eV/atom
Formation energy
0.0582
eV/atom
Corrected total energy
-68.3862
eV
Raw total energy
-68.3862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
8.8122
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC6_198_spg166

Decomposition

Hf2Si Hf6SiPb2 Hf

Computed at

2022-04-20 06:45:13.983665

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: agm003773005).

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 agm003773005
data_agm003773005
_cell_length_a     6.03909
_cell_length_b     6.03909
_cell_length_c     6.13466
_cell_angle_alpha  108.41339
_cell_angle_beta   108.41339
_cell_angle_gamma  108.97413
_cell_volume       177.56337
_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 0.25202 0.25202 0.72391 1.00000
  Hf2 Hf 0.73126 0.25465 0.25747 1.00000
  Hf3 Hf 0.74798 0.74798 0.27609 1.00000
  Hf4 Hf 0.74535 0.26874 0.74253 1.00000
  Hf5 Hf 0.26874 0.74535 0.74253 1.00000
  Hf6 Hf 0.25465 0.73126 0.25747 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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