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Ti3Pd3Pt2

Alexandria ALEX

Alex-ID: agm009335166 · Space group: P-62m (#189)

Basic Information

Formula
Ti3Pd3Pt2
Alex-ID
agm009335166
Elements
3
Sites
8
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
127.60
ų
Cell a
7.0672
Å
Cell b
7.0672
Å
Cell c
2.9500
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Pd3Pt2
Ti
3.00 · 37.5%
Pd
3.00 · 37.5%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0579
eV/atom
Formation energy
-0.7171
eV/atom
Corrected total energy
-57.1763
eV
Raw total energy
-57.1763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5999
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A2B3C3_51_spg189

Decomposition

TiPd3 TiPt

Computed at

2025-07-01 12:30:36

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: agm009335166).

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 agm009335166
data_agm009335166
_cell_length_a     7.06720
_cell_length_b     7.06720
_cell_length_c     2.94998
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       127.59792
_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 0.38611 0.00000 0.50000 1.00000
  Ti2 Ti 0.61389 0.61389 0.50000 1.00000
  Ti3 Ti 0.00000 0.38611 0.50000 1.00000
  Pd1 Pd 0.77124 0.00000 0.00000 1.00000
  Pd2 Pd 0.22876 0.22876 0.00000 1.00000
  Pd3 Pd 0.00000 0.77124 0.00000 1.00000
  Pt1 Pt 0.33333 0.66667 0.00000 1.00000
  Pt2 Pt 0.66667 0.33333 0.00000 1.00000
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