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Ti2Pd3

Alexandria ALEX

Alex-ID: agm007889501 · Space group: I4/mmm (#139)

Basic Information

Formula
Ti2Pd3
Alex-ID
agm007889501
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
78.81
ų
Cell a
7.5877
Å
Cell b
7.5877
Å
Cell c
7.5877
Å
α angle
154.85
°
β angle
154.85
°
γ angle
35.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Pd3
Ti
2.00 · 40.0%
Pd
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-0.5895
eV/atom
Corrected total energy
-34.3157
eV
Raw total energy
-34.3157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
4.2710
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3_34_spg139

Decomposition

Ti3Pd5 Ti2Pd

Computed at

2025-04-14 13:18:39

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: agm007889501).

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 agm007889501
data_agm007889501
_cell_length_a     7.58773
_cell_length_b     7.58773
_cell_length_c     7.58773
_cell_angle_alpha  154.84898
_cell_angle_beta   154.84898
_cell_angle_gamma  35.86679
_cell_volume       78.81082
_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 0.89152 0.89152 0.00000 1.00000
  Ti2 Ti 0.10848 0.10848 0.00000 1.00000
  Pd1 Pd 0.69397 0.69397 0.00000 1.00000
  Pd2 Pd 0.30603 0.30603 0.00000 1.00000
  Pd3 Pd 0.50000 0.50000 0.00000 1.00000
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