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Ta2NiPd6

Alexandria ALEX

Alex-ID: agm005674657 · Space group: Fmmm (#69)

Basic Information

Formula
Ta2NiPd6
Alex-ID
agm005674657
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
139.73
ų
Cell a
3.9887
Å
Cell b
6.1382
Å
Cell c
6.3556
Å
α angle
84.15
°
β angle
71.71
°
γ angle
71.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2NiPd6
Ta
2.00 · 22.2%
Ni
1.00 · 11.1%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0894
eV/atom
Formation energy
-0.3459
eV/atom
Corrected total energy
-63.7590
eV
Raw total energy
-63.7590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0471
eV
DOS at Fermi level
7.1843
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_1041_spg69

Decomposition

TaPd5 TaPd3 TaNi4Pd

Computed at

2023-07-08 22:39:31.075275

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: agm005674657).

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 agm005674657
data_agm005674657
_cell_length_a     3.98873
_cell_length_b     6.13819
_cell_length_c     6.35556
_cell_angle_alpha  84.14911
_cell_angle_beta   71.71173
_cell_angle_gamma  71.03984
_cell_volume       139.73109
_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 0.35131 0.50000 0.79738 1.00000
  Ta2 Ta 0.64869 0.50000 0.20262 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.98596 0.19045 0.83762 1.00000
  Pd2 Pd 0.32361 0.19044 0.16235 1.00000
  Pd3 Pd 0.67639 0.80956 0.83765 1.00000
  Pd4 Pd 0.33480 0.83038 0.50002 1.00000
  Pd5 Pd 0.66520 0.16962 0.49998 1.00000
  Pd6 Pd 0.01404 0.80955 0.16238 1.00000
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