Navigation

HEAS Data Platform · Materials Science Database

Ti3Sn2Pd3

Alexandria ALEX

Alex-ID: agm009406763 · Space group: R3m (#160)

Basic Information

Formula
Ti3Sn2Pd3
Alex-ID
agm009406763
Elements
3
Sites
8
Space group
R3m (#160)
Crystal system
trigonal
Volume
138.05
ų
Cell a
8.0053
Å
Cell b
8.0053
Å
Cell c
8.0053
Å
α angle
33.35
°
β angle
33.35
°
γ angle
33.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Sn2Pd3
Ti
3.00 · 37.5%
Sn
2.00 · 25.0%
Pd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
-0.4901
eV/atom
Corrected total energy
-51.1894
eV
Raw total energy
-51.1894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
5.2932
Total magnetisation
2.8804
μB

Additional Information

Prototype ID

A2B3C3_21_spg160

Decomposition

TiSnPd Ti3Pd5 Ti2Pd

Computed at

2024-03-08 11:56:57.972220

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: agm009406763).

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 agm009406763
data_agm009406763
_cell_length_a     8.00527
_cell_length_b     8.00527
_cell_length_c     8.00527
_cell_angle_alpha  33.34951
_cell_angle_beta   33.34951
_cell_angle_gamma  33.34951
_cell_volume       138.05266
_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 0.24463 0.24463 0.24463 1.00000
  Ti2 Ti 0.75251 0.75251 0.75251 1.00000
  Ti3 Ti 0.62516 0.62516 0.62516 1.00000
  Sn1 Sn 0.00497 0.00497 0.00497 1.00000
  Sn2 Sn 0.49793 0.49793 0.49793 1.00000
  Pd1 Pd 0.12570 0.12570 0.12570 1.00000
  Pd2 Pd 0.88285 0.88285 0.88285 1.00000
  Pd3 Pd 0.36625 0.36625 0.36625 1.00000
Get direct link