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Hf3(TiSi)4

Alexandria ALEX

Alex-ID: agm003377181 · Space group: Immm (#71)

Basic Information

Formula
Hf3(TiSi)4
Alex-ID
agm003377181
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
190.35
ų
Cell a
3.5096
Å
Cell b
7.6605
Å
Cell c
8.2387
Å
α angle
117.70
°
β angle
102.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3(TiSi)4
Hf
3.00 · 27.3%
Ti
4.00 · 36.4%
Si
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1902
eV/atom
Formation energy
-0.6055
eV/atom
Corrected total energy
-89.7924
eV
Raw total energy
-89.7924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
10.3516
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

A3B4C4_3_spg71

Decomposition

Hf3Ti2Si3 Ti5Si3 HfTiSi

Computed at

2022-02-09 06:47:48.060033

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: agm003377181).

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 agm003377181
data_agm003377181
_cell_length_a     3.50960
_cell_length_b     7.66053
_cell_length_c     8.23871
_cell_angle_alpha  117.70442
_cell_angle_beta   102.29788
_cell_angle_gamma  90.00000
_cell_volume       190.34787
_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 0.11523 0.11523 0.23046 1.00000
  Hf2 Hf 0.88477 0.88477 0.76954 1.00000
  Hf3 Hf 0.00000 0.50000 0.00000 1.00000
  Ti1 Ti 0.32876 0.12985 0.65752 1.00000
  Ti2 Ti 0.67124 0.47233 0.34248 1.00000
  Ti3 Ti 0.67124 0.87015 0.34248 1.00000
  Ti4 Ti 0.32876 0.52767 0.65752 1.00000
  Si1 Si 0.23832 0.73832 0.47665 1.00000
  Si2 Si 0.76168 0.26168 0.52335 1.00000
  Si3 Si 0.50000 0.80128 0.00000 1.00000
  Si4 Si 0.50000 0.19872 1.00000 1.00000
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