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Ta3Ni2Pt3

Alexandria ALEX

Alex-ID: agm005579639 · Space group: Immm (#71)

Basic Information

Formula
Ta3Ni2Pt3
Alex-ID
agm005579639
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
121.26
ų
Cell a
4.0011
Å
Cell b
3.9722
Å
Cell c
8.1354
Å
α angle
104.17
°
β angle
104.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Ni2Pt3
Ta
3.00 · 37.5%
Ni
2.00 · 25.0%
Pt
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0826
eV/atom
Formation energy
-0.4958
eV/atom
Corrected total energy
-69.3565
eV
Raw total energy
-69.3565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_15_spg12

Decomposition

TaNiPt TaPt

Computed at

2023-06-06 00:49:44.674730

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: agm005579639).

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 agm005579639
data_agm005579639
_cell_length_a     4.00113
_cell_length_b     3.97221
_cell_length_c     8.13535
_cell_angle_alpha  104.16970
_cell_angle_beta   104.23560
_cell_angle_gamma  90.00000
_cell_volume       121.26482
_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 0.86165 0.36171 0.72331 1.00000
  Ta2 Ta 0.13835 0.63829 0.27669 1.00000
  Ta3 Ta 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.74953 0.74908 0.49906 1.00000
  Ni2 Ni 0.25047 0.25092 0.50094 1.00000
  Pt1 Pt 0.36951 0.86986 0.73902 1.00000
  Pt2 Pt 0.50000 0.50000 0.00000 1.00000
  Pt3 Pt 0.63049 0.13014 0.26098 1.00000
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