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Ti2Al6Pd

Alexandria ALEX

Alex-ID: agm003487331 · Space group: Cmmm (#65)

Basic Information

Formula
Ti2Al6Pd
Alex-ID
agm003487331
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
149.14
ų
Cell a
2.9863
Å
Cell b
7.2471
Å
Cell c
7.7858
Å
α angle
117.74
°
β angle
89.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Al6Pd
Ti
2.00 · 22.2%
Al
6.00 · 66.7%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2187
eV/atom
Formation energy
-0.3166
eV/atom
Corrected total energy
-46.3049
eV
Raw total energy
-46.3049
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0395
eV
DOS at Fermi level
5.5244
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C6_672_spg65

Decomposition

TiAl3 AlPd Ti2Al5Pd

Computed at

2022-02-23 10:10:11.988834

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: agm003487331).

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 agm003487331
data_agm003487331
_cell_length_a     2.98625
_cell_length_b     7.24713
_cell_length_c     7.78580
_cell_angle_alpha  117.73656
_cell_angle_beta   89.74596
_cell_angle_gamma  90.00000
_cell_volume       149.13570
_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 0.50059 0.69162 0.38325 1.00000
  Ti2 Ti 0.49941 0.30838 0.61675 1.00000
  Al1 Al 0.00131 0.34536 0.32084 1.00000
  Al2 Al 0.99869 0.02452 0.67916 1.00000
  Al3 Al 0.99869 0.65464 0.67916 1.00000
  Al4 Al 0.50000 0.31070 0.00000 1.00000
  Al5 Al 0.00131 0.97548 0.32084 1.00000
  Al6 Al 0.50000 0.68930 1.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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