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HEAS Data Platform · Materials Science Database

Ti2Ni2Pd

Alexandria ALEX

Alex-ID: agm003023402 · Space group: P4/mbm (#127)

Basic Information

Formula
Ti2Ni2Pd
Alex-ID
agm003023402
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
138.72
ų
Cell a
6.8510
Å
Cell b
6.8510
Å
Cell c
2.9556
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Ni2Pd
Ni
4.00 · 40.0%
Pd
2.00 · 20.0%
Ti
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4921
eV/atom
Corrected total energy
-70.0218
eV
Raw total energy
-70.0218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0809
eV
DOS at Fermi level
7.5027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Ti2Ni2Pd

Computed at

2016-12-17 01:58:27

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: agm003023402).

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 agm003023402
data_agm003023402
_cell_length_a     6.85096
_cell_length_b     6.85096
_cell_length_c     2.95561
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       138.72351
_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
  Ni1 Ni 0.37262 0.87262 0.00000 1.00000
  Ni2 Ni 0.87262 0.62738 0.00000 1.00000
  Ni3 Ni 0.62738 0.12738 0.00000 1.00000
  Ni4 Ni 0.12738 0.37262 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
  Ti1 Ti 0.17136 0.67136 0.50000 1.00000
  Ti2 Ti 0.67136 0.82864 0.50000 1.00000
  Ti3 Ti 0.82864 0.32864 0.50000 1.00000
  Ti4 Ti 0.32864 0.17136 0.50000 1.00000
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