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Hf4Ti3

Alexandria ALEX

Alex-ID: agm007930342 · Space group: R-3m (#166)

Basic Information

Formula
Hf4Ti3
Alex-ID
agm007930342
Elements
2
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
141.44
ų
Cell a
7.4588
Å
Cell b
7.4588
Å
Cell c
7.4588
Å
α angle
38.04
°
β angle
38.04
°
γ angle
38.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4Ti3
Hf
4.00 · 57.1%
Ti
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1377
eV/atom
Formation energy
0.1310
eV/atom
Corrected total energy
-62.5814
eV
Raw total energy
-62.5814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
11.2295
Total magnetisation
0.9691
μB

Additional Information

Prototype ID

A3B4_192_spg2

Decomposition

HfTi2 Hf

Computed at

2024-03-08 11:27:00.620259

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: agm007930342).

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 agm007930342
data_agm007930342
_cell_length_a     7.45885
_cell_length_b     7.45885
_cell_length_c     7.45885
_cell_angle_alpha  38.03858
_cell_angle_beta   38.03858
_cell_angle_gamma  38.03858
_cell_volume       141.44344
_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 0.86272 0.86272 0.86272 1.00000
  Hf2 Hf 0.13728 0.13728 0.13728 1.00000
  Hf3 Hf 0.71361 0.71361 0.71361 1.00000
  Hf4 Hf 0.28639 0.28639 0.28639 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.56880 0.56880 0.56880 1.00000
  Ti3 Ti 0.43120 0.43120 0.43120 1.00000
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