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Hf6AlSn

Alexandria ALEX

Alex-ID: agm003765632 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Hf6AlSn
Alex-ID
agm003765632
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
182.20
ų
Cell a
6.3400
Å
Cell b
6.3400
Å
Cell c
6.2957
Å
α angle
105.19
°
β angle
105.19
°
γ angle
121.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6AlSn
Hf
6.00 · 75.0%
Al
1.00 · 12.5%
Sn
1.00 · 12.5%

Energy & Stability

Energy above hull
0.5047
eV/atom
Formation energy
0.2519
eV/atom
Corrected total energy
-65.4535
eV
Raw total energy
-65.4535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2181
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_230_spg12

Decomposition

Hf10AlSn5 Hf3Al Hf

Computed at

2022-04-19 21:40:03.545147

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: agm003765632).

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 agm003765632
data_agm003765632
_cell_length_a     6.34001
_cell_length_b     6.34001
_cell_length_c     6.29569
_cell_angle_alpha  105.18807
_cell_angle_beta   105.18807
_cell_angle_gamma  121.47831
_cell_volume       182.19887
_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 0.25221 0.25221 0.74409 1.00000
  Hf2 Hf 0.47564 0.02365 0.25949 1.00000
  Hf3 Hf 0.74779 0.74779 0.25591 1.00000
  Hf4 Hf 0.97635 0.52436 0.74051 1.00000
  Hf5 Hf 0.52436 0.97635 0.74051 1.00000
  Hf6 Hf 0.02365 0.47564 0.25949 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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