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HfTiTe

Alexandria ALEX

Alex-ID: agm005699166 · Space group: C2/m (#12)

Basic Information

Formula
HfTiTe
Alex-ID
agm005699166
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.82
ų
Cell a
3.6604
Å
Cell b
7.0694
Å
Cell c
5.6547
Å
α angle
103.06
°
β angle
108.84
°
γ angle
105.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTiTe
Hf
2.00 · 33.3%
Ti
2.00 · 33.3%
Te
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1105
eV/atom
Formation energy
-0.4035
eV/atom
Corrected total energy
-44.4009
eV
Raw total energy
-44.4009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
5.0420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7927_spg44

Decomposition

Hf3Te2 Ti5Te4 Hf

Computed at

2023-06-18 13:36:54.198048

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: agm005699166).

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 agm005699166
data_agm005699166
_cell_length_a     3.66037
_cell_length_b     7.06941
_cell_length_c     5.65473
_cell_angle_alpha  103.06470
_cell_angle_beta   108.83572
_cell_angle_gamma  105.04796
_cell_volume       125.81982
_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 0.75243 0.71847 0.78809 1.00000
  Hf2 Hf 0.24757 0.28153 0.21191 1.00000
  Ti1 Ti 0.39708 0.04335 0.75149 1.00000
  Ti2 Ti 0.60292 0.95665 0.24851 1.00000
  Te1 Te 0.00970 0.33735 0.68175 1.00000
  Te2 Te 0.99030 0.66265 0.31825 1.00000
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