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HfTi5In7

Alexandria ALEX

Alex-ID: agm003679110 · Space group: Imm2 (#44)

Basic Information

Formula
HfTi5In7
Alex-ID
agm003679110
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
277.77
ų
Cell a
5.8109
Å
Cell b
7.5018
Å
Cell c
7.5018
Å
α angle
79.48
°
β angle
67.21
°
γ angle
67.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTi5In7
Hf
1.00 · 7.7%
Ti
5.00 · 38.5%
In
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0889
eV/atom
Formation energy
-0.0419
eV/atom
Corrected total energy
-69.3597
eV
Raw total energy
-69.3597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9223
Total magnetisation
0.7832
μB

Additional Information

Prototype ID

AB5C7_33_spg44

Decomposition

Hf2In5 TiIn Hf2In

Computed at

2022-04-10 08:54:05.152284

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: agm003679110).

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 agm003679110
data_agm003679110
_cell_length_a     5.81089
_cell_length_b     7.50183
_cell_length_c     7.50183
_cell_angle_alpha  79.48107
_cell_angle_beta   67.21350
_cell_angle_gamma  67.21350
_cell_volume       277.76503
_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 0.06030 0.93970 0.93970 1.00000
  Ti1 Ti 0.48155 0.99574 0.52940 1.00000
  Ti2 Ti 0.99332 0.99574 0.52940 1.00000
  Ti3 Ti 0.48155 0.52940 0.99574 1.00000
  Ti4 Ti 0.99332 0.52940 0.99574 1.00000
  Ti5 Ti 0.73409 0.76591 0.76591 1.00000
  In1 In 0.71375 0.28625 0.28625 1.00000
  In2 In 0.35763 0.64237 0.64237 1.00000
  In3 In 0.98364 0.33046 0.70226 1.00000
  In4 In 0.98364 0.70226 0.33046 1.00000
  In5 In 0.23535 0.26465 0.26465 1.00000
  In6 In 0.49093 0.82856 0.18959 1.00000
  In7 In 0.49093 0.18959 0.82856 1.00000
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