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Ta6Nb3Pd2

Alexandria ALEX

Alex-ID: agm005606256 · Space group: Cmmm (#65)

Basic Information

Formula
Ta6Nb3Pd2
Alex-ID
agm005606256
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
202.29
ų
Cell a
4.4952
Å
Cell b
5.4921
Å
Cell c
10.0296
Å
α angle
79.50
°
β angle
63.56
°
γ angle
65.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta6Nb3Pd2
Ta
6.00 · 54.5%
Nb
3.00 · 27.3%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1894
eV/atom
Formation energy
0.0289
eV/atom
Corrected total energy
-111.3927
eV
Raw total energy
-111.3927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_429_spg65

Decomposition

Ta4Nb4Pd TaNbPd Ta7Pd

Computed at

2023-06-12 17:20:25.757751

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: agm005606256).

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 agm005606256
data_agm005606256
_cell_length_a     4.49523
_cell_length_b     5.49209
_cell_length_c     10.02960
_cell_angle_alpha  79.49991
_cell_angle_beta   63.55744
_cell_angle_gamma  65.84254
_cell_volume       202.29163
_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 0.43733 0.66696 0.72829 1.00000
  Ta2 Ta 0.74758 0.00000 0.75127 1.00000
  Ta3 Ta 0.10429 0.33304 0.72829 1.00000
  Ta4 Ta 0.25242 1.00000 0.24873 1.00000
  Ta5 Ta 0.56267 0.33304 0.27171 1.00000
  Ta6 Ta 0.89571 0.66696 0.27171 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.33024 0.33952 1.00000 1.00000
  Nb3 Nb 0.66976 0.66048 0.00000 1.00000
  Pd1 Pd 0.14731 0.70537 0.50000 1.00000
  Pd2 Pd 0.85269 0.29463 0.50000 1.00000
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