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Ta2Ni3Pt

Alexandria ALEX

Alex-ID: agm017366279 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ta2Ni3Pt
Alex-ID
agm017366279
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
170.13
ų
Cell a
4.5757
Å
Cell b
4.6017
Å
Cell c
8.0803
Å
α angle
89.67
°
β angle
89.88
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Ni3Pt
Ta
4.00 · 33.3%
Ni
6.00 · 50.0%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-0.4348
eV/atom
Corrected total energy
-99.5070
eV
Raw total energy
-99.5070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0322
eV
DOS at Fermi level
4.1624
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_194_spg69

Decomposition

TaNi3 TaPt

Computed at

2025-03-05 07:32:47

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: agm017366279).

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 agm017366279
data_agm017366279
_cell_length_a     4.57567
_cell_length_b     4.60172
_cell_length_c     8.08027
_cell_angle_alpha  89.67160
_cell_angle_beta   89.88350
_cell_angle_gamma  89.91890
_cell_volume       170.13435
_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
  Ta1 Ta 0.74553 0.26367 0.99956 1.00000
  Ta2 Ta 0.75371 0.76067 0.49591 1.00000
  Ta3 Ta 0.25447 0.73633 0.00044 1.00000
  Ta4 Ta 0.24629 0.23933 0.50409 1.00000
  Ni1 Ni 0.74160 0.27225 0.65946 1.00000
  Ni2 Ni 0.74245 0.27416 0.34059 1.00000
  Ni3 Ni 0.25840 0.72775 0.34054 1.00000
  Ni4 Ni 0.25755 0.72584 0.65941 1.00000
  Ni5 Ni 0.24077 0.22243 0.82680 1.00000
  Ni6 Ni 0.75923 0.77757 0.17320 1.00000
  Pt1 Pt 0.75786 0.77392 0.83264 1.00000
  Pt2 Pt 0.24214 0.22608 0.16736 1.00000
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