Navigation

HEAS Data Platform · Materials Science Database

HfTiIr

Alexandria ALEX

Alex-ID: agm003606014 · Space group: P1 (#1)

Basic Information

Formula
HfTiIr
Alex-ID
agm003606014
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
105.14
ų
Cell a
3.0108
Å
Cell b
5.2921
Å
Cell c
8.8064
Å
α angle
60.32
°
β angle
71.47
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTiIr
Hf
2.00 · 33.3%
Ti
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3755
eV/atom
Formation energy
-0.4001
eV/atom
Corrected total energy
-55.8193
eV
Raw total energy
-55.8193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0247
eV
DOS at Fermi level
6.0625
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_688_spg11

Decomposition

HfTiIr

Computed at

2022-03-10 06:49:42.154932

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: agm003606014).

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 agm003606014
data_agm003606014
_cell_length_a     3.01077
_cell_length_b     5.29212
_cell_length_c     8.80639
_cell_angle_alpha  60.31759
_cell_angle_beta   71.47214
_cell_angle_gamma  60.02532
_cell_volume       105.13602
_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 0.51173 0.23457 0.98865 1.00000
  Hf2 Hf 0.47459 0.92009 0.74816 1.00000
  Ti1 Ti 0.03344 0.27304 0.41268 1.00000
  Ti2 Ti 0.52083 0.62177 0.12222 1.00000
  Ir1 Ir 0.92948 0.89672 0.31605 1.00000
  Ir2 Ir 0.39655 0.52072 0.63519 1.00000
Get direct link