Navigation

HEAS Data Platform · Materials Science Database

Ti3Al3Co2Pd

Alexandria ALEX

Alex-ID: agm034107380 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Ti3Al3Co2Pd
Alex-ID
agm034107380
Elements
4
Sites
9
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
130.35
ų
Cell a
7.0479
Å
Cell b
7.0479
Å
Cell c
3.0302
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Al3Co2Pd
Ti
3.00 · 33.3%
Al
3.00 · 33.3%
Co
2.00 · 22.2%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-0.5646
eV/atom
Corrected total energy
-59.4431
eV
Raw total energy
-59.4431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
4.5095
Total magnetisation
0.7683
μB

Additional Information

Prototype ID

AB2C3D3_28_spg189

Decomposition

Ti13Al9Co8 TiAlPd TiAlCo2 AlPd

Computed at

2025-03-09 10:15:12

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: agm034107380).

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 agm034107380
data_agm034107380
_cell_length_a     7.04785
_cell_length_b     7.04785
_cell_length_c     3.03021
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       130.35169
_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 0.63854 0.93068 0.50000 1.00000
  Ti2 Ti 0.06932 0.70785 0.50000 1.00000
  Ti3 Ti 0.29215 0.36146 0.50000 1.00000
  Al1 Al 0.93142 0.32454 0.00000 1.00000
  Al2 Al 0.67546 0.60689 0.00000 1.00000
  Al3 Al 0.39311 0.06858 0.00000 1.00000
  Co1 Co 0.66667 0.33333 0.50000 1.00000
  Co2 Co 0.33333 0.66667 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
Get direct link