Navigation

HEAS Data Platform · Materials Science Database

Ti7Ni5Pd

Alexandria ALEX

Alex-ID: agm003679082 · Space group: Imm2 (#44)

Basic Information

Formula
Ti7Ni5Pd
Alex-ID
agm003679082
Elements
3
Sites
13
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
187.79
ų
Cell a
4.9408
Å
Cell b
6.6427
Å
Cell c
6.6427
Å
α angle
80.66
°
β angle
68.17
°
γ angle
68.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti7Ni5Pd
Ti
7.00 · 53.8%
Ni
5.00 · 38.5%
Pd
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1025
eV/atom
Formation energy
-0.3057
eV/atom
Corrected total energy
-93.3503
eV
Raw total energy
-93.3503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
18.0524
Total magnetisation
0.0056
μB

Additional Information

Prototype ID

AB5C7_34_spg44

Decomposition

TiNi Ti2Pd

Computed at

2022-04-10 08:52:27.587028

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: agm003679082).

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 agm003679082
data_agm003679082
_cell_length_a     4.94076
_cell_length_b     6.64266
_cell_length_c     6.64266
_cell_angle_alpha  80.66072
_cell_angle_beta   68.16741
_cell_angle_gamma  68.16741
_cell_volume       187.78579
_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 0.55639 0.44361 0.44361 1.00000
  Ti2 Ti 0.21057 0.78943 0.78943 1.00000
  Ti3 Ti 0.01576 0.29816 0.67033 1.00000
  Ti4 Ti 0.01576 0.67033 0.29816 1.00000
  Ti5 Ti 0.27508 0.22492 0.22492 1.00000
  Ti6 Ti 0.54975 0.78778 0.11273 1.00000
  Ti7 Ti 0.54975 0.11273 0.78778 1.00000
  Ni1 Ni 0.52581 0.97728 0.46748 1.00000
  Ni2 Ni 0.02943 0.97728 0.46748 1.00000
  Ni3 Ni 0.52581 0.46748 0.97728 1.00000
  Ni4 Ni 0.02943 0.46748 0.97728 1.00000
  Ni5 Ni 0.80031 0.69969 0.69969 1.00000
  Pd1 Pd 0.91615 0.08385 0.08385 1.00000
Get direct link