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Hf3(TiIn2)2

Alexandria ALEX

Alex-ID: agm005653547 · Space group: C2/m (#12)

Basic Information

Formula
Hf3(TiIn2)2
Alex-ID
agm005653547
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
187.69
ų
Cell a
4.2400
Å
Cell b
5.3392
Å
Cell c
9.5719
Å
α angle
71.75
°
β angle
77.20
°
γ angle
66.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3(TiIn2)2
Hf
3.00 · 33.3%
Ti
2.00 · 22.2%
In
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.1041
eV/atom
Corrected total energy
-57.6652
eV
Raw total energy
-57.6652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0447
eV
DOS at Fermi level
6.1984
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B3C4_298_spg12

Decomposition

Hf2In5 TiIn Hf2In

Computed at

2023-06-29 04:07:26.862074

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: agm005653547).

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 agm005653547
data_agm005653547
_cell_length_a     4.24004
_cell_length_b     5.33919
_cell_length_c     9.57187
_cell_angle_alpha  71.74674
_cell_angle_beta   77.20376
_cell_angle_gamma  66.60499
_cell_volume       187.69417
_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 0.32809 0.78217 0.56166 1.00000
  Hf2 Hf 0.00000 0.00000 0.00000 1.00000
  Hf3 Hf 0.67191 0.21783 0.43834 1.00000
  Ti1 Ti 0.34526 0.08285 0.22663 1.00000
  Ti2 Ti 0.65474 0.91715 0.77337 1.00000
  In1 In 0.67185 0.54909 0.10722 1.00000
  In2 In 0.00038 0.33162 0.66762 1.00000
  In3 In 0.99962 0.66838 0.33238 1.00000
  In4 In 0.32815 0.45091 0.89278 1.00000
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