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Hf(Ti3In)2

Alexandria ALEX

Alex-ID: agm005690529 · Space group: C2/m (#12)

Basic Information

Formula
Hf(Ti3In)2
Alex-ID
agm005690529
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
170.60
ų
Cell a
3.0537
Å
Cell b
7.6100
Å
Cell c
8.3760
Å
α angle
62.93
°
β angle
85.39
°
γ angle
79.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(Ti3In)2
Hf
1.00 · 11.1%
Ti
6.00 · 66.7%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1356
eV/atom
Formation energy
0.0244
eV/atom
Corrected total energy
-62.6425
eV
Raw total energy
-62.6425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
11.4838
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C6_733_spg12

Decomposition

HfTi2 Ti3In Hf3In

Computed at

2023-07-12 23:06:08.731610

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: agm005690529).

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 agm005690529
data_agm005690529
_cell_length_a     3.05366
_cell_length_b     7.61003
_cell_length_c     8.37604
_cell_angle_alpha  62.92904
_cell_angle_beta   85.39472
_cell_angle_gamma  79.83489
_cell_volume       170.60109
_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 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.15766 0.81313 0.69036 1.00000
  Ti2 Ti 0.84234 0.18687 0.30964 1.00000
  Ti3 Ti 0.33637 0.34325 0.99999 1.00000
  Ti4 Ti 0.15845 0.50389 0.30956 1.00000
  Ti5 Ti 0.84155 0.49611 0.69044 1.00000
  Ti6 Ti 0.66363 0.65675 0.00001 1.00000
  In1 In 0.50017 0.82132 0.35766 1.00000
  In2 In 0.49983 0.17868 0.64234 1.00000
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