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Hf5TiSn3

Alexandria ALEX

Alex-ID: agm003563009 · Space group: I4/mcm (#140)

Basic Information

Formula
Hf5TiSn3
Alex-ID
agm003563009
Elements
3
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
401.77
ų
Cell a
7.3373
Å
Cell b
7.3373
Å
Cell c
9.0891
Å
α angle
113.81
°
β angle
113.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5TiSn3
Hf
10.00 · 55.6%
Ti
2.00 · 11.1%
Sn
6.00 · 33.3%

Energy & Stability

Energy above hull
0.4982
eV/atom
Formation energy
0.1338
eV/atom
Corrected total energy
-136.9334
eV
Raw total energy
-136.9334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
19.5985
Total magnetisation
4.1775
μB

Additional Information

Prototype ID

AB3C5_275_spg140

Decomposition

Hf5Sn3 Hf3Ti2Sn3 Hf

Computed at

2022-03-25 08:01:07.061629

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: agm003563009).

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 agm003563009
data_agm003563009
_cell_length_a     7.33731
_cell_length_b     7.33731
_cell_length_c     9.08906
_cell_angle_alpha  113.80558
_cell_angle_beta   113.80558
_cell_angle_gamma  90.00000
_cell_volume       401.76645
_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 0.05982 0.55982 0.72328 1.00000
  Hf2 Hf 0.66345 0.16345 0.72328 1.00000
  Hf3 Hf 0.16345 0.05982 0.72328 1.00000
  Hf4 Hf 0.55982 0.66345 0.72328 1.00000
  Hf5 Hf 0.94018 0.44018 0.27672 1.00000
  Hf6 Hf 0.33655 0.83655 0.27672 1.00000
  Hf7 Hf 0.83655 0.94018 0.27672 1.00000
  Hf8 Hf 0.44018 0.33655 0.27672 1.00000
  Hf9 Hf 0.50000 0.50000 0.00000 1.00000
  Hf10 Hf 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.75000 0.25000 0.50000 1.00000
  Ti2 Ti 0.25000 0.75000 0.50000 1.00000
  Sn1 Sn 0.62745 0.12745 0.00000 1.00000
  Sn2 Sn 0.37255 0.87256 1.00000 1.00000
  Sn3 Sn 0.87255 0.62745 0.00000 1.00000
  Sn4 Sn 0.12745 0.37255 1.00000 1.00000
  Sn5 Sn 0.25000 0.25000 0.50000 1.00000
  Sn6 Sn 0.75000 0.75000 0.50000 1.00000
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