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HEAS Data Platform · Materials Science Database

TiNi4Pt7

Alexandria ALEX

Alex-ID: agm006080971 · Space group: P-1 (#2)

Basic Information

Formula
TiNi4Pt7
Alex-ID
agm006080971
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
170.54
ų
Cell a
5.4255
Å
Cell b
8.0154
Å
Cell c
4.7536
Å
α angle
73.86
°
β angle
90.93
°
γ angle
60.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiNi4Pt7
Ti
1.00 · 8.3%
Ni
4.00 · 33.3%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0726
eV/atom
Formation energy
-0.2620
eV/atom
Corrected total energy
-76.7903
eV
Raw total energy
-76.7903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
17.4612
Total magnetisation
3.0870
μB

Additional Information

Prototype ID

AB4C7_183_spg2

Decomposition

Ti4NiPt15 Ni3Pt NiPt

Computed at

2023-08-14 19:21:09.614559

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: agm006080971).

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 agm006080971
data_agm006080971
_cell_length_a     5.42555
_cell_length_b     8.01540
_cell_length_c     4.75358
_cell_angle_alpha  73.86145
_cell_angle_beta   90.93260
_cell_angle_gamma  60.83671
_cell_volume       170.54398
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.49730 0.33441 0.65728 1.00000
  Ni2 Ni 0.50270 0.66559 0.34272 1.00000
  Ni3 Ni 0.75215 0.66474 0.83216 1.00000
  Ni4 Ni 0.24785 0.33526 0.16784 1.00000
  Pt1 Pt 0.74846 0.00105 0.50769 1.00000
  Pt2 Pt 0.25154 0.99895 0.49231 1.00000
  Pt3 Pt 0.00393 0.66470 0.32213 1.00000
  Pt4 Pt 0.99607 0.33530 0.67787 1.00000
  Pt5 Pt 0.25830 0.66033 0.83576 1.00000
  Pt6 Pt 0.50000 0.00000 0.00000 1.00000
  Pt7 Pt 0.74170 0.33967 0.16424 1.00000
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