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Hf2Ti4In5

Alexandria ALEX

Alex-ID: agm003364243 · Space group: Immm (#71)

Basic Information

Formula
Hf2Ti4In5
Alex-ID
agm003364243
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
236.23
ų
Cell a
5.5960
Å
Cell b
7.1100
Å
Cell c
7.1084
Å
α angle
73.52
°
β angle
66.82
°
γ angle
66.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Ti4In5
Hf
2.00 · 18.2%
Ti
4.00 · 36.4%
In
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2501
eV/atom
Formation energy
0.1119
eV/atom
Corrected total energy
-64.1043
eV
Raw total energy
-64.1043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_152_spg71

Decomposition

TiIn Hf2In

Computed at

2022-02-05 18:06:08.037709

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: agm003364243).

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 agm003364243
data_agm003364243
_cell_length_a     5.59601
_cell_length_b     7.11005
_cell_length_c     7.10836
_cell_angle_alpha  73.52411
_cell_angle_beta   66.81995
_cell_angle_gamma  66.82576
_cell_volume       236.22816
_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 0.26470 0.73532 0.73528 1.00000
  Hf2 Hf 0.73530 0.26468 0.26472 1.00000
  Ti1 Ti 0.24287 0.08482 0.42944 1.00000
  Ti2 Ti 0.75713 0.91518 0.57056 1.00000
  Ti3 Ti 0.75714 0.57049 0.91524 1.00000
  Ti4 Ti 0.24286 0.42951 0.08476 1.00000
  In1 In 0.25197 0.18676 0.81327 1.00000
  In2 In 0.74803 0.81324 0.18673 1.00000
  In3 In 0.00000 0.50000 0.50000 1.00000
  In4 In 0.74800 0.18676 0.81327 1.00000
  In5 In 0.25200 0.81324 0.18673 1.00000
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