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Hf5(TiSe)2

Alexandria ALEX

Alex-ID: agm009093199 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Hf5(TiSe)2
Alex-ID
agm009093199
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
368.74
ų
Cell a
8.4123
Å
Cell b
8.4123
Å
Cell c
6.8658
Å
α angle
90.00
°
β angle
90.00
°
γ angle
130.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5(TiSe)2
Hf
10.00 · 55.6%
Ti
4.00 · 22.2%
Se
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2003
eV/atom
Formation energy
-0.3622
eV/atom
Corrected total energy
-151.5955
eV
Raw total energy
-151.5955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
11.5573
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

HfTi2Se Hf2Se Hf

Computed at

2024-06-01 23:00:43.549576

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: agm009093199).

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 agm009093199
data_agm009093199
_cell_length_a     8.41235
_cell_length_b     8.41235
_cell_length_c     6.86575
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  130.63093
_cell_volume       368.73863
_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 0.50000 0.50000 0.50000 1.00000
  Hf2 Hf 0.00000 0.00000 0.00000 1.00000
  Hf3 Hf 0.29924 0.02503 0.65642 1.00000
  Hf4 Hf 0.97497 0.70076 0.34358 1.00000
  Hf5 Hf 0.47497 0.20076 0.15642 1.00000
  Hf6 Hf 0.79924 0.52503 0.84358 1.00000
  Hf7 Hf 0.70076 0.97497 0.34358 1.00000
  Hf8 Hf 0.02503 0.29924 0.65642 1.00000
  Hf9 Hf 0.52503 0.79924 0.84358 1.00000
  Hf10 Hf 0.20076 0.47497 0.15642 1.00000
  Ti1 Ti 0.36167 0.36167 0.86414 1.00000
  Ti2 Ti 0.63833 0.63833 0.13586 1.00000
  Ti3 Ti 0.13833 0.13833 0.36414 1.00000
  Ti4 Ti 0.86167 0.86167 0.63586 1.00000
  Se1 Se 0.70863 0.29137 0.50000 1.00000
  Se2 Se 0.20863 0.79137 0.00000 1.00000
  Se3 Se 0.29137 0.70863 0.50000 1.00000
  Se4 Se 0.79137 0.20863 0.00000 1.00000
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