Navigation

HEAS Data Platform · Materials Science Database

Ti3Al3Ni2Ir

Alexandria ALEX

Alex-ID: agm040473695 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Ti3Al3Ni2Ir
Alex-ID
agm040473695
Elements
4
Sites
18
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
262.04
ų
Cell a
7.0095
Å
Cell b
7.0095
Å
Cell c
6.1582
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Al3Ni2Ir
Ti
6.00 · 33.3%
Al
6.00 · 33.3%
Ni
4.00 · 22.2%
Ir
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.6679
eV/atom
Corrected total energy
-122.7226
eV
Raw total energy
-122.7226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0323
eV
DOS at Fermi level
8.3869
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_125_spg1

Decomposition

Ti3Ir TiAlNi TiAlNi2 Ti8Al15Ir7

Computed at

2025-01-20 10:39:06

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: agm040473695).

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 agm040473695
data_agm040473695
_cell_length_a     7.00951
_cell_length_b     7.00951
_cell_length_c     6.15822
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       262.03588
_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
  Ti1 Ti 0.72366 0.06246 0.50000 1.00000
  Ti2 Ti 0.33880 0.27634 0.50000 1.00000
  Ti3 Ti 0.93754 0.66120 0.50000 1.00000
  Ti4 Ti 0.33893 0.27633 0.00000 1.00000
  Ti5 Ti 0.72367 0.06260 0.00000 1.00000
  Ti6 Ti 0.93740 0.66107 0.00000 1.00000
  Al1 Al 0.59592 0.66221 0.25000 1.00000
  Al2 Al 0.06628 0.40408 0.25000 1.00000
  Al3 Al 0.33779 0.93372 0.25000 1.00000
  Al4 Al 0.59592 0.66221 0.75000 1.00000
  Al5 Al 0.06628 0.40408 0.75000 1.00000
  Al6 Al 0.33779 0.93372 0.75000 1.00000
  Ni1 Ni 0.33333 0.66667 0.50000 1.00000
  Ni2 Ni 0.33333 0.66667 0.00000 1.00000
  Ni3 Ni 0.66667 0.33333 0.25040 1.00000
  Ni4 Ni 0.66667 0.33333 0.74960 1.00000
  Ir1 Ir 0.00000 0.00000 0.75004 1.00000
  Ir2 Ir 0.00000 0.00000 0.24996 1.00000
Get direct link