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Hf5Zr4Ti

Alexandria ALEX

Alex-ID: agm003658858 · Space group: I4mm (#107)

Basic Information

Formula
Hf5Zr4Ti
Alex-ID
agm003658858
Elements
3
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
226.99
ų
Cell a
5.4082
Å
Cell b
7.0202
Å
Cell c
7.0202
Å
α angle
81.47
°
β angle
67.34
°
γ angle
67.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5Zr4Ti
Hf
5.00 · 50.0%
Zr
4.00 · 40.0%
Ti
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3073
eV/atom
Formation energy
0.2936
eV/atom
Corrected total energy
-88.9190
eV
Raw total energy
-88.9190
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
12.5569
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

HfZr2 Hf HfTi2

Computed at

2022-04-08 06:29:14.266061

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: agm003658858).

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 agm003658858
data_agm003658858
_cell_length_a     5.40818
_cell_length_b     7.02022
_cell_length_c     7.02022
_cell_angle_alpha  81.46763
_cell_angle_beta   67.34472
_cell_angle_gamma  67.34472
_cell_volume       226.98923
_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 0.78598 0.36878 0.00005 1.00000
  Hf2 Hf 0.15476 0.00005 0.63122 1.00000
  Hf3 Hf 0.78602 0.99995 0.36878 1.00000
  Hf4 Hf 0.15480 0.63122 0.99995 1.00000
  Hf5 Hf 0.66880 1.00000 1.00000 1.00000
  Zr1 Zr 0.43702 0.32024 0.67972 1.00000
  Zr2 Zr 0.75726 0.67972 0.67976 1.00000
  Zr3 Zr 0.11674 0.32028 0.32024 1.00000
  Zr4 Zr 0.43698 0.67976 0.32028 1.00000
  Ti1 Ti 0.21194 1.00000 1.00000 1.00000
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