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Ti4Al5Ni2

Alexandria ALEX

Alex-ID: agm002249308 · Space group: P2/m (#10)

Basic Information

Formula
Ti4Al5Ni2
Alex-ID
agm002249308
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
171.15
ų
Cell a
2.9853
Å
Cell b
6.8176
Å
Cell c
8.4347
Å
α angle
94.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4Al5Ni2
Ni
2.00 · 18.2%
Al
5.00 · 45.5%
Ti
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0838
eV/atom
Formation energy
-0.4158
eV/atom
Corrected total energy
-66.4490
eV
Raw total energy
-66.4490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5605
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

Ti4Al5Ni TiAlNi Ti6Al16Ni7

Computed at

2018-10-21 11:55:09

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: agm002249308).

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 agm002249308
data_agm002249308
_cell_length_a     2.98526
_cell_length_b     6.81761
_cell_length_c     8.43474
_cell_angle_alpha  94.44398
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.15057
_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
  Ni1 Ni 0.00000 0.92432 0.36431 1.00000
  Ni2 Ni 0.00000 0.07568 0.63569 1.00000
  Al1 Al 0.00000 0.45620 0.67279 1.00000
  Al2 Al 0.00000 0.83840 0.85574 1.00000
  Al3 Al 0.00000 0.50000 0.00000 1.00000
  Al4 Al 0.00000 0.16160 0.14426 1.00000
  Al5 Al 0.00000 0.54380 0.32721 1.00000
  Ti1 Ti 0.50000 0.22581 0.43531 1.00000
  Ti2 Ti 0.50000 0.81305 0.13966 1.00000
  Ti3 Ti 0.50000 0.77419 0.56469 1.00000
  Ti4 Ti 0.50000 0.18695 0.86034 1.00000
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