Navigation

HEAS Data Platform · Materials Science Database

Hf5Sn4

Alexandria ALEX

Alex-ID: agm003292602 · Space group: I4/mmm (#139)

Basic Information

Formula
Hf5Sn4
Alex-ID
agm003292602
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
206.25
ų
Cell a
4.4633
Å
Cell b
7.1548
Å
Cell c
7.1548
Å
α angle
84.42
°
β angle
71.83
°
γ angle
71.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5Sn4
Hf
5.00 · 55.6%
Sn
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2140
eV/atom
Formation energy
-0.1882
eV/atom
Corrected total energy
-67.4724
eV
Raw total energy
-67.4724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0396
eV
DOS at Fermi level
6.7833
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Hf5Sn4

Computed at

2022-01-17 01:55:15.039581

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: agm003292602).

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 agm003292602
data_agm003292602
_cell_length_a     4.46327
_cell_length_b     7.15476
_cell_length_c     7.15476
_cell_angle_alpha  84.41701
_cell_angle_beta   71.82567
_cell_angle_gamma  71.82567
_cell_volume       206.24937
_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 0.66975 0.66045 0.00005 1.00000
  Hf2 Hf 0.66980 0.99995 0.66045 1.00000
  Hf3 Hf 0.33020 0.00005 0.33955 1.00000
  Hf4 Hf 0.33025 0.33955 0.99995 1.00000
  Hf5 Hf 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.69221 0.30785 0.30774 1.00000
  Sn2 Sn 0.99995 0.69226 0.30785 1.00000
  Sn3 Sn 0.00005 0.30774 0.69215 1.00000
  Sn4 Sn 0.30779 0.69215 0.69226 1.00000
Get direct link