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Hf(TiTe2)4

Alexandria ALEX

Alex-ID: agm097803044 · Space group: P-3m1 (#164)

Basic Information

Formula
Hf(TiTe2)4
Alex-ID
agm097803044
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
353.92
ų
Cell a
7.8516
Å
Cell b
7.8516
Å
Cell c
6.6294
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(TiTe2)4
Hf
1.00 · 7.7%
Ti
4.00 · 30.8%
Te
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0518
eV/atom
Formation energy
-0.7059
eV/atom
Corrected total energy
-75.8427
eV
Raw total energy
-75.8427
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
9.2906
Total magnetisation
2.0654
μB

Additional Information

Prototype ID

AB4C8_158_spg12

Decomposition

Ti3Te4 TiTe2 HfTe2

Computed at

2025-06-19 17:47:38

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: agm097803044).

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 agm097803044
data_agm097803044
_cell_length_a     7.85155
_cell_length_b     7.85155
_cell_length_c     6.62941
_cell_angle_alpha  89.99913
_cell_angle_beta   90.00087
_cell_angle_gamma  120.00307
_cell_volume       353.91810
_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 0.99915 0.99915 0.00000 1.00000
  Ti1 Ti 0.99877 0.99877 0.50000 1.00000
  Ti2 Ti 0.99897 0.49912 0.50003 1.00000
  Ti3 Ti 0.49912 0.99897 0.49997 1.00000
  Ti4 Ti 0.49915 0.49915 0.50000 1.00000
  Te1 Te 0.82781 0.65681 0.75347 1.00000
  Te2 Te 0.82796 0.17011 0.75337 1.00000
  Te3 Te 0.33226 0.66567 0.74630 1.00000
  Te4 Te 0.34109 0.17006 0.75311 1.00000
  Te5 Te 0.65681 0.82781 0.24653 1.00000
  Te6 Te 0.66567 0.33226 0.25370 1.00000
  Te7 Te 0.17011 0.82796 0.24663 1.00000
  Te8 Te 0.17006 0.34109 0.24689 1.00000
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