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Hf4Ti

Alexandria ALEX

Alex-ID: agm005545274 · Space group: Imma (#74)

Basic Information

Formula
Hf4Ti
Alex-ID
agm005545274
Elements
2
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
212.98
ų
Cell a
4.7953
Å
Cell b
6.0992
Å
Cell c
8.2509
Å
α angle
111.69
°
β angle
106.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4Ti
Hf
8.00 · 80.0%
Ti
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1105
eV/atom
Formation energy
0.1074
eV/atom
Corrected total energy
-94.3436
eV
Raw total energy
-94.3436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
12.1737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_112_spg74

Decomposition

HfTi2 Hf

Computed at

2023-05-29 03:15:23.624988

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: agm005545274).

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 agm005545274
data_agm005545274
_cell_length_a     4.79527
_cell_length_b     6.09920
_cell_length_c     8.25086
_cell_angle_alpha  111.69154
_cell_angle_beta   106.89339
_cell_angle_gamma  90.00000
_cell_volume       212.97954
_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 0.10161 0.35161 0.20322 1.00000
  Hf2 Hf 0.89839 0.64839 0.79678 1.00000
  Hf3 Hf 0.50000 0.00000 0.00000 1.00000
  Hf4 Hf 0.50000 0.50000 0.00000 1.00000
  Hf5 Hf 0.69976 0.19669 0.39951 1.00000
  Hf6 Hf 0.30024 0.80331 0.60049 1.00000
  Hf7 Hf 0.30024 0.29718 0.60049 1.00000
  Hf8 Hf 0.69976 0.70282 0.39951 1.00000
  Ti1 Ti 0.89362 0.14362 0.78725 1.00000
  Ti2 Ti 0.10638 0.85638 0.21275 1.00000
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