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Hf5(TiTe2)2

Alexandria ALEX

Alex-ID: agm003362004 · Space group: C2/m (#12)

Basic Information

Formula
Hf5(TiTe2)2
Alex-ID
agm003362004
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.19
ų
Cell a
3.4381
Å
Cell b
8.0343
Å
Cell c
9.9066
Å
α angle
109.10
°
β angle
99.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5(TiTe2)2
Hf
5.00 · 45.5%
Ti
2.00 · 18.2%
Te
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3568
eV/atom
Formation energy
-0.1994
eV/atom
Corrected total energy
-80.3168
eV
Raw total energy
-80.3168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
7.8218
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_178_spg71

Decomposition

Hf3Te2 Ti5Te4 Hf

Computed at

2022-02-05 18:05:25.407996

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: agm003362004).

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 agm003362004
data_agm003362004
_cell_length_a     3.43815
_cell_length_b     8.03429
_cell_length_c     9.90664
_cell_angle_alpha  109.10053
_cell_angle_beta   99.99298
_cell_angle_gamma  90.00000
_cell_volume       254.18860
_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 0.16532 0.93833 0.33065 1.00000
  Hf2 Hf 0.83468 0.06167 0.66935 1.00000
  Hf3 Hf 0.12908 0.27886 0.25816 1.00000
  Hf4 Hf 0.50000 0.00000 0.00000 1.00000
  Hf5 Hf 0.87092 0.72114 0.74184 1.00000
  Ti1 Ti 0.58043 0.52333 0.16087 1.00000
  Ti2 Ti 0.41957 0.47667 0.83913 1.00000
  Te1 Te 0.72266 0.71871 0.44532 1.00000
  Te2 Te 0.01885 0.71648 0.03771 1.00000
  Te3 Te 0.27734 0.28129 0.55468 1.00000
  Te4 Te 0.98115 0.28352 0.96229 1.00000
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