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Hf(TiSe)3

Alexandria ALEX

Alex-ID: agm003547752 · Space group: R-3 (#148)

Basic Information

Formula
Hf(TiSe)3
Alex-ID
agm003547752
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
265.67
ų
Cell a
6.8997
Å
Cell b
6.8997
Å
Cell c
7.5758
Å
α angle
62.91
°
β angle
62.91
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(TiSe)3
Hf
2.00 · 14.3%
Ti
6.00 · 42.9%
Se
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2336
eV/atom
Formation energy
-0.7956
eV/atom
Corrected total energy
-99.3582
eV
Raw total energy
-99.3582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0762
eV
DOS at Fermi level
7.6794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_323_spg148

Decomposition

Ti5Se4 Ti2Se HfSe

Computed at

2022-04-04 11:16:51.486177

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: agm003547752).

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 agm003547752
data_agm003547752
_cell_length_a     6.89972
_cell_length_b     6.89972
_cell_length_c     7.57582
_cell_angle_alpha  62.91075
_cell_angle_beta   62.91075
_cell_angle_gamma  60.00000
_cell_volume       265.67166
_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 0.33442 0.33442 0.99675 1.00000
  Hf2 Hf 0.66558 0.66558 0.00325 1.00000
  Ti1 Ti 0.52507 0.76637 0.63057 1.00000
  Ti2 Ti 0.76637 0.07799 0.63057 1.00000
  Ti3 Ti 0.07799 0.52507 0.63057 1.00000
  Ti4 Ti 0.92201 0.47493 0.36943 1.00000
  Ti5 Ti 0.23363 0.92201 0.36943 1.00000
  Ti6 Ti 0.47493 0.23363 0.36943 1.00000
  Se1 Se 0.22648 0.65040 0.22662 1.00000
  Se2 Se 0.89649 0.22648 0.22662 1.00000
  Se3 Se 0.65040 0.89649 0.22662 1.00000
  Se4 Se 0.34960 0.10351 0.77338 1.00000
  Se5 Se 0.10351 0.77352 0.77338 1.00000
  Se6 Se 0.77352 0.34960 0.77338 1.00000
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