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Ti2NbPd3

Alexandria ALEX

Alex-ID: agm040396663 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ti2NbPd3
Alex-ID
agm040396663
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
95.47
ų
Cell a
2.8361
Å
Cell b
2.8361
Å
Cell c
11.8694
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2NbPd3
Ti
2.00 · 33.3%
Nb
1.00 · 16.7%
Pd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
-0.4506
eV/atom
Corrected total energy
-44.1416
eV
Raw total energy
-44.1416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
7.5310
Total magnetisation
1.1516
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

Ti3Pd5 Ti2Nb2Pd Nb15Pd

Computed at

2025-04-13 17:50:43

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: agm040396663).

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 agm040396663
data_agm040396663
_cell_length_a     2.83613
_cell_length_b     2.83613
_cell_length_c     11.86945
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       95.47325
_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 0.50000 0.50000 0.83627 1.00000
  Ti2 Ti 0.50000 0.50000 0.16373 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.67468 1.00000
  Pd3 Pd 0.00000 0.00000 0.32532 1.00000
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