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HEAS Data Platform · Materials Science Database

Ti5AlNi

Alexandria ALEX

Alex-ID: agm003758239 · Space group: C2/c (#15)

Basic Information

Formula
Ti5AlNi
Alex-ID
agm003758239
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
226.60
ų
Cell a
4.8902
Å
Cell b
4.8902
Å
Cell c
9.7963
Å
α angle
79.60
°
β angle
79.60
°
γ angle
89.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5AlNi
Ti
10.00 · 71.4%
Al
2.00 · 14.3%
Ni
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1917
eV/atom
Formation energy
-0.0952
eV/atom
Corrected total energy
-99.3413
eV
Raw total energy
-99.3413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
16.4541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_340_spg15

Decomposition

Ti3Al Ti2Ni

Computed at

2022-04-19 13:35:16.594049

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: agm003758239).

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 agm003758239
data_agm003758239
_cell_length_a     4.89019
_cell_length_b     4.89019
_cell_length_c     9.79633
_cell_angle_alpha  79.60391
_cell_angle_beta   79.60391
_cell_angle_gamma  89.16032
_cell_volume       226.60204
_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 0.46005 0.08584 0.37025 1.00000
  Ti2 Ti 0.22280 0.49896 0.56551 1.00000
  Ti3 Ti 0.08584 0.46005 0.87025 1.00000
  Ti4 Ti 0.98541 0.01459 0.25000 1.00000
  Ti5 Ti 0.50104 0.77720 0.93449 1.00000
  Ti6 Ti 0.49896 0.22280 0.06551 1.00000
  Ti7 Ti 0.01459 0.98541 0.75000 1.00000
  Ti8 Ti 0.91416 0.53995 0.12975 1.00000
  Ti9 Ti 0.77720 0.50104 0.43449 1.00000
  Ti10 Ti 0.53995 0.91416 0.62975 1.00000
  Al1 Al 0.37951 0.62049 0.25000 1.00000
  Al2 Al 0.62049 0.37951 0.75000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
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