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Ta2Al3Ni

Alexandria ALEX

Alex-ID: agm032123174 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ta2Al3Ni
Alex-ID
agm032123174
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
89.31
ų
Cell a
4.9284
Å
Cell b
4.9284
Å
Cell c
4.9284
Å
α angle
62.47
°
β angle
62.47
°
γ angle
62.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Al3Ni
Ta
2.00 · 33.3%
Al
3.00 · 50.0%
Ni
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.4632
eV/atom
Corrected total energy
-43.5052
eV
Raw total energy
-43.5052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Ta2Al3Ni

Computed at

2024-12-30 20:37:49

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: agm032123174).

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 agm032123174
data_agm032123174
_cell_length_a     4.92836
_cell_length_b     4.92836
_cell_length_c     4.92836
_cell_angle_alpha  62.47471
_cell_angle_beta   62.47471
_cell_angle_gamma  62.47471
_cell_volume       89.31226
_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
  Ta1 Ta 0.37810 0.37810 0.37810 1.00000
  Ta2 Ta 0.62190 0.62190 0.62190 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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