Navigation

HEAS Data Platform · Materials Science Database

TiAlNi5

Alexandria ALEX

Alex-ID: agm005759072 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
TiAlNi5
Alex-ID
agm005759072
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
88.06
ų
Cell a
3.6132
Å
Cell b
3.6132
Å
Cell c
6.7453
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiAlNi5
Ti
1.00 · 14.3%
Al
1.00 · 14.3%
Ni
5.00 · 71.4%

Energy & Stability

Energy above hull
0.1802
eV/atom
Formation energy
-0.3216
eV/atom
Corrected total energy
-42.8114
eV
Raw total energy
-42.8114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7287
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_245_spg123

Decomposition

Ti3AlNi12 Al3Ni5 TiNi3

Computed at

2023-07-13 19:16:25.747960

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: agm005759072).

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 agm005759072
data_agm005759072
_cell_length_a     3.61318
_cell_length_b     3.61320
_cell_length_c     6.74535
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       88.06148
_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 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.76473 1.00000
  Ni2 Ni 0.00000 0.50000 0.23527 1.00000
  Ni3 Ni 0.50000 0.00000 0.76474 1.00000
  Ni4 Ni 0.50000 0.00000 0.23526 1.00000
  Ni5 Ni 0.50000 0.50000 0.50000 1.00000
Get direct link