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Hf2AlSn2

Alexandria ALEX

Alex-ID: agm002956584 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Hf2AlSn2
Alex-ID
agm002956584
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
226.57
ų
Cell a
7.2982
Å
Cell b
7.2982
Å
Cell c
4.2538
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2AlSn2
Hf
4.00 · 40.0%
Sn
4.00 · 40.0%
Al
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2376
eV/atom
Formation energy
-0.1256
eV/atom
Corrected total energy
-64.5718
eV
Raw total energy
-64.5718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Hf5Sn4 HfAl2 HfSn2

Computed at

2017-06-27 19:16:52

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: agm002956584).

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 agm002956584
data_agm002956584
_cell_length_a     7.29816
_cell_length_b     7.29816
_cell_length_c     4.25376
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.56858
_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 0.34373 0.84373 0.00000 1.00000
  Hf2 Hf 0.84373 0.65627 0.00000 1.00000
  Hf3 Hf 0.65627 0.15627 0.00000 1.00000
  Hf4 Hf 0.15627 0.34373 0.00000 1.00000
  Sn1 Sn 0.15238 0.65238 0.50000 1.00000
  Sn2 Sn 0.65238 0.84762 0.50000 1.00000
  Sn3 Sn 0.84762 0.34762 0.50000 1.00000
  Sn4 Sn 0.34762 0.15238 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
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