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HEAS Data Platform · Materials Science Database

Ti2Ni3Ir

Alexandria ALEX

Alex-ID: agm005661263 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
Ti2Ni3Ir
Alex-ID
agm005661263
Elements
3
Sites
24
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
342.15
ų
Cell a
8.0459
Å
Cell b
8.0459
Å
Cell c
7.7655
Å
α angle
121.20
°
β angle
121.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Ni3Ir
Ti
8.00 · 33.3%
Ni
12.00 · 50.0%
Ir
4.00 · 16.7%

Energy & Stability

Energy above hull
0.3921
eV/atom
Formation energy
-0.2148
eV/atom
Corrected total energy
-173.1663
eV
Raw total energy
-173.1663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
18.2570
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_620_spg227

Decomposition

TiNi3 TiIr

Computed at

2023-08-25 07:32:30.487468

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: agm005661263).

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 agm005661263
data_agm005661263
_cell_length_a     8.04591
_cell_length_b     8.04591
_cell_length_c     7.76550
_cell_angle_alpha  121.20186
_cell_angle_beta   121.20185
_cell_angle_gamma  89.99999
_cell_volume       342.15421
_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 0.89240 0.70333 0.78480 1.00000
  Ti2 Ti 0.35760 0.66854 0.71520 1.00000
  Ti3 Ti 0.29667 0.10760 0.21520 1.00000
  Ti4 Ti 0.33146 0.64240 0.28480 1.00000
  Ti5 Ti 0.91854 0.10760 0.21520 1.00000
  Ti6 Ti 0.95333 0.64240 0.28480 1.00000
  Ti7 Ti 0.35760 0.04667 0.71520 1.00000
  Ti8 Ti 0.89240 0.08146 0.78480 1.00000
  Ni1 Ni 0.27183 0.72817 1.00000 1.00000
  Ni2 Ni 0.12500 0.87500 0.25000 1.00000
  Ni3 Ni 0.12500 0.37500 0.25000 1.00000
  Ni4 Ni 0.72817 0.72817 1.00000 1.00000
  Ni5 Ni 0.72817 0.27183 0.00000 1.00000
  Ni6 Ni 0.97817 0.47817 0.50000 1.00000
  Ni7 Ni 0.62500 0.87500 0.75000 1.00000
  Ni8 Ni 0.12500 0.87500 0.75000 1.00000
  Ni9 Ni 0.52183 0.02183 0.50000 1.00000
  Ni10 Ni 0.52183 0.47817 0.50000 1.00000
  Ni11 Ni 0.27183 0.27183 0.00000 1.00000
  Ni12 Ni 0.97817 0.02183 0.50000 1.00000
  Ir1 Ir 0.30217 0.30217 0.60434 1.00000
  Ir2 Ir 0.69783 0.69783 0.39566 1.00000
  Ir3 Ir 0.55217 0.05217 0.10434 1.00000
  Ir4 Ir 0.94783 0.44783 0.89566 1.00000
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