Navigation

HEAS Data Platform · Materials Science Database

Ti5Pd4N

Alexandria ALEX

Alex-ID: agm003658845 · Space group: I4/m (#87)

Basic Information

Formula
Ti5Pd4N
Alex-ID
agm003658845
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
148.71
ų
Cell a
4.3168
Å
Cell b
6.2536
Å
Cell c
6.2536
Å
α angle
83.16
°
β angle
69.81
°
γ angle
69.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5Pd4N
Ti
5.00 · 50.0%
Pd
4.00 · 40.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0609
eV/atom
Formation energy
-0.7884
eV/atom
Corrected total energy
-76.0826
eV
Raw total energy
-76.0826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0277
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Ti3PdN Ti3Pd5 Ti2Pd

Computed at

2022-04-07 15:44:16.287982

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: agm003658845).

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 agm003658845
data_agm003658845
_cell_length_a     4.31684
_cell_length_b     6.25362
_cell_length_c     6.25362
_cell_angle_alpha  83.15829
_cell_angle_beta   69.80920
_cell_angle_gamma  69.80920
_cell_volume       148.71110
_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 0.85816 0.34335 0.94240 1.00000
  Ti2 Ti 0.20151 0.94240 0.65665 1.00000
  Ti3 Ti 0.80057 0.05760 0.34335 1.00000
  Ti4 Ti 0.14392 0.65665 0.05760 1.00000
  Ti5 Ti 0.50103 0.00000 1.00000 1.00000
  Pd1 Pd 0.47563 0.35794 0.69284 1.00000
  Pd2 Pd 0.83357 0.69284 0.64206 1.00000
  Pd3 Pd 0.16847 0.30716 0.35794 1.00000
  Pd4 Pd 0.52642 0.64206 0.30716 1.00000
  N1 N 0.00101 1.00000 0.00000 1.00000
Get direct link