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Hf3Ti2Sn

Alexandria ALEX

Alex-ID: agm003410550 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Hf3Ti2Sn
Alex-ID
agm003410550
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
245.95
ų
Cell a
4.9398
Å
Cell b
5.5534
Å
Cell c
8.9656
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Ti2Sn
Hf
6.00 · 50.0%
Ti
4.00 · 33.3%
Sn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0848
eV/atom
Formation energy
-0.1129
eV/atom
Corrected total energy
-100.6603
eV
Raw total energy
-100.6603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
14.5958
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_854_spg59

Decomposition

Ti3Sn Hf3Ti2Sn3 Hf

Computed at

2022-02-15 03:28:08.765280

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: agm003410550).

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 agm003410550
data_agm003410550
_cell_length_a     4.93984
_cell_length_b     5.55335
_cell_length_c     8.96563
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       245.95126
_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 0.50000 0.15541 0.08472 1.00000
  Hf2 Hf 0.50000 0.13991 0.73357 1.00000
  Hf3 Hf 0.00000 0.39423 0.42861 1.00000
  Hf4 Hf 0.50000 0.65541 0.91528 1.00000
  Hf5 Hf 0.50000 0.63991 0.26643 1.00000
  Hf6 Hf 0.00000 0.89423 0.57139 1.00000
  Ti1 Ti 0.00000 0.94738 0.24044 1.00000
  Ti2 Ti 0.50000 0.09640 0.41237 1.00000
  Ti3 Ti 0.00000 0.44737 0.75956 1.00000
  Ti4 Ti 0.50000 0.59640 0.58763 1.00000
  Sn1 Sn 0.00000 0.96799 0.90707 1.00000
  Sn2 Sn 0.00000 0.46799 0.09293 1.00000
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