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Ti2NiPt

Alexandria ALEX

Alex-ID: agm005681696 · Space group: P2_1/m (#11)

Basic Information

Formula
Ti2NiPt
Alex-ID
agm005681696
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
121.62
ų
Cell a
3.0206
Å
Cell b
4.1752
Å
Cell c
9.6546
Å
α angle
90.00
°
β angle
92.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2NiPt
Ti
4.00 · 50.0%
Ni
2.00 · 25.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0425
eV/atom
Formation energy
-0.6353
eV/atom
Corrected total energy
-60.4060
eV
Raw total energy
-60.4060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0311
eV
DOS at Fermi level
5.2013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6302_spg59

Decomposition

Ti3Pt TiNi3 TiPt

Computed at

2023-07-13 18:04:07.051184

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: agm005681696).

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 agm005681696
data_agm005681696
_cell_length_a     3.02057
_cell_length_b     4.17518
_cell_length_c     9.65457
_cell_angle_alpha  89.99950
_cell_angle_beta   92.70535
_cell_angle_gamma  89.99965
_cell_volume       121.62205
_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 0.76862 0.74999 0.61009 1.00000
  Ti2 Ti 0.23138 0.24999 0.38991 1.00000
  Ti3 Ti 0.20138 0.75000 0.09909 1.00000
  Ti4 Ti 0.79862 0.24999 0.90091 1.00000
  Ni1 Ni 0.69841 0.25000 0.15531 1.00000
  Ni2 Ni 0.30159 0.74999 0.84469 1.00000
  Pt1 Pt 0.27655 0.24999 0.66782 1.00000
  Pt2 Pt 0.72345 0.74999 0.33218 1.00000
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