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TaNi(PdPt)2

Alexandria ALEX

Alex-ID: agm004746540 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
TaNi(PdPt)2
Alex-ID
agm004746540
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
186.41
ų
Cell a
5.4151
Å
Cell b
5.2392
Å
Cell c
6.6431
Å
α angle
98.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNi(PdPt)2
Ta
2.00 · 16.7%
Ni
2.00 · 16.7%
Pd
4.00 · 33.3%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2623
eV/atom
Formation energy
-0.2058
eV/atom
Corrected total energy
-82.8665
eV
Raw total energy
-82.8665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0393
eV
DOS at Fermi level
9.1227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_305_spg11

Decomposition

Ta(Pd3Pt)2 TaNiPt2 Ni

Computed at

2022-07-11 12:52:27.582301

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: agm004746540).

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 agm004746540
data_agm004746540
_cell_length_a     5.41514
_cell_length_b     5.23922
_cell_length_c     6.64311
_cell_angle_alpha  98.47423
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.41480
_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 0.75000 0.30903 0.83573 1.00000
  Ta2 Ta 0.25000 0.69097 0.16427 1.00000
  Ni1 Ni 0.25000 0.32823 0.86482 1.00000
  Ni2 Ni 0.75000 0.67177 0.13518 1.00000
  Pd1 Pd 0.50112 0.19561 0.16722 1.00000
  Pd2 Pd 0.99888 0.19561 0.16722 1.00000
  Pd3 Pd 0.00112 0.80439 0.83278 1.00000
  Pd4 Pd 0.49888 0.80439 0.83278 1.00000
  Pt1 Pt 0.25000 0.99651 0.51142 1.00000
  Pt2 Pt 0.25000 0.49166 0.50556 1.00000
  Pt3 Pt 0.75000 0.00349 0.48858 1.00000
  Pt4 Pt 0.75000 0.50834 0.49444 1.00000
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