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HfTaTi

Alexandria ALEX

Alex-ID: agm005672172 · Space group: C2/m (#12)

Basic Information

Formula
HfTaTi
Alex-ID
agm005672172
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.66
ų
Cell a
2.9727
Å
Cell b
4.9632
Å
Cell c
16.6831
Å
α angle
58.48
°
β angle
115.70
°
γ angle
146.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTaTi
Hf
2.00 · 33.3%
Ta
2.00 · 33.3%
Ti
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1003
eV/atom
Formation energy
0.0952
eV/atom
Corrected total energy
-58.8309
eV
Raw total energy
-58.8309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
7.8729
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1406_spg166

Decomposition

Hf Ta HfTi2

Computed at

2023-06-19 14:22:26.106379

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: agm005672172).

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 agm005672172
data_agm005672172
_cell_length_a     2.97275
_cell_length_b     4.96322
_cell_length_c     16.68313
_cell_angle_alpha  58.47698
_cell_angle_beta   115.69951
_cell_angle_gamma  146.54922
_cell_volume       115.65823
_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 0.00309 0.49278 0.40494 1.00000
  Hf2 Hf 0.99691 0.50722 0.59506 1.00000
  Ta1 Ta 0.00397 0.10935 0.07957 1.00000
  Ta2 Ta 0.99603 0.89065 0.92043 1.00000
  Ti1 Ti 0.01086 0.41259 0.23748 1.00000
  Ti2 Ti 0.98914 0.58741 0.76252 1.00000
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