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Ti5Pd

Alexandria ALEX

Alex-ID: agm001192590 · Space group: Cmmm (#65)

Basic Information

Formula
Ti5Pd
Alex-ID
agm001192590
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
99.33
ų
Cell a
3.2795
Å
Cell b
4.4005
Å
Cell c
7.2263
Å
α angle
107.73
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5Pd
Pd
1.00 · 16.7%
Ti
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-0.1797
eV/atom
Corrected total energy
-45.7458
eV
Raw total energy
-45.7458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
8.0370
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5_54_spg38

Decomposition

Ti3Pd Ti

Computed at

2021-05-16 22:50:45

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: agm001192590).

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 agm001192590
data_agm001192590
_cell_length_a     3.27950
_cell_length_b     4.40054
_cell_length_c     7.22628
_cell_angle_alpha  107.72698
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       99.33488
_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
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.00000 0.67720 0.35439 1.00000
  Ti2 Ti 0.00000 0.32280 0.64561 1.00000
  Ti3 Ti 0.50000 0.50000 0.00000 1.00000
  Ti4 Ti 0.50000 0.15863 0.31726 1.00000
  Ti5 Ti 0.50000 0.84137 0.68274 1.00000
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