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TiAl7Ni8

Alexandria ALEX

Alex-ID: agm048154283 · Space group: R-3m (#166)

Basic Information

Formula
TiAl7Ni8
Alex-ID
agm048154283
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
196.27
ų
Cell a
13.6235
Å
Cell b
13.6235
Å
Cell c
13.6235
Å
α angle
17.35
°
β angle
17.35
°
γ angle
17.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiAl7Ni8
Ti
1.00 · 6.3%
Al
7.00 · 43.8%
Ni
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.6394
eV/atom
Corrected total energy
-90.6150
eV
Raw total energy
-90.6150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C8_5_spg166

Decomposition

TiAlNi2 AlNi

Computed at

2025-01-03 23:39:55

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: agm048154283).

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 agm048154283
data_agm048154283
_cell_length_a     13.62346
_cell_length_b     13.62346
_cell_length_c     13.62346
_cell_angle_alpha  17.35239
_cell_angle_beta   17.35239
_cell_angle_gamma  17.35239
_cell_volume       196.27004
_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 0.00000 1.00000
  Al1 Al 0.12537 0.12537 0.12537 1.00000
  Al2 Al 0.37601 0.37601 0.37601 1.00000
  Al3 Al 0.62399 0.62399 0.62399 1.00000
  Al4 Al 0.87463 0.87463 0.87463 1.00000
  Al5 Al 0.24981 0.24981 0.24981 1.00000
  Al6 Al 0.50000 0.50000 0.50000 1.00000
  Al7 Al 0.75019 0.75019 0.75019 1.00000
  Ni1 Ni 0.81247 0.81247 0.81247 1.00000
  Ni2 Ni 0.06350 0.06350 0.06350 1.00000
  Ni3 Ni 0.31292 0.31292 0.31292 1.00000
  Ni4 Ni 0.56163 0.56163 0.56163 1.00000
  Ni5 Ni 0.43837 0.43837 0.43837 1.00000
  Ni6 Ni 0.68708 0.68708 0.68708 1.00000
  Ni7 Ni 0.93650 0.93650 0.93650 1.00000
  Ni8 Ni 0.18753 0.18753 0.18753 1.00000
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