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Hf4TiIn5

Alexandria ALEX

Alex-ID: agm006111246 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Hf4TiIn5
Alex-ID
agm006111246
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
215.18
ų
Cell a
3.7513
Å
Cell b
3.7513
Å
Cell c
15.2906
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4TiIn5
Hf
4.00 · 40.0%
Ti
1.00 · 10.0%
In
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1401
eV/atom
Formation energy
0.0032
eV/atom
Corrected total energy
-61.5250
eV
Raw total energy
-61.5250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9862
Total magnetisation
-0.0033
μB

Additional Information

Prototype ID

AB4C5_155_spg123

Decomposition

Hf2In5 TiIn Hf2In

Computed at

2023-10-18 07:35:57

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: agm006111246).

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 agm006111246
data_agm006111246
_cell_length_a     3.75133
_cell_length_b     3.75133
_cell_length_c     15.29055
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       215.17571
_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 0.19577 1.00000
  Hf2 Hf 0.00000 0.00000 0.39874 1.00000
  Hf3 Hf 0.00000 0.00000 0.60126 1.00000
  Hf4 Hf 0.00000 0.00000 0.80423 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.09504 1.00000
  In2 In 0.50000 0.50000 0.29764 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  In4 In 0.50000 0.50000 0.70236 1.00000
  In5 In 0.50000 0.50000 0.90496 1.00000
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