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Ta2Ni2Pt

Alexandria ALEX

Alex-ID: agm034243201 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ta2Ni2Pt
Alex-ID
agm034243201
Elements
3
Sites
5
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
72.61
ų
Cell a
6.8082
Å
Cell b
6.8082
Å
Cell c
2.7636
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Ni2Pt
Ta
2.00 · 40.0%
Ni
2.00 · 40.0%
Pt
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
-0.4023
eV/atom
Corrected total energy
-43.3725
eV
Raw total energy
-43.3725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
5.3808
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_4_spg65

Decomposition

Ta11Pt4 TaNi3 TaPt

Computed at

2024-10-09 11:00:08.297800

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: agm034243201).

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 agm034243201
data_agm034243201
_cell_length_a     6.80820
_cell_length_b     6.80820
_cell_length_c     2.76360
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.46883
_cell_volume       72.61245
_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 0.87894 0.12106 0.50000 1.00000
  Ta2 Ta 0.12106 0.87894 0.50000 1.00000
  Ni1 Ni 0.29994 0.70006 0.00000 1.00000
  Ni2 Ni 0.70006 0.29994 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
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