Navigation

HEAS Data Platform · Materials Science Database

Ta3(Nb3Pd)2

Alexandria ALEX

Alex-ID: agm005606274 · Space group: Cmmm (#65)

Basic Information

Formula
Ta3(Nb3Pd)2
Alex-ID
agm005606274
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
203.10
ų
Cell a
4.4868
Å
Cell b
5.4883
Å
Cell c
10.0851
Å
α angle
79.55
°
β angle
63.65
°
γ angle
65.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3(Nb3Pd)2
Ta
3.00 · 27.3%
Nb
6.00 · 54.5%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1557
eV/atom
Formation energy
-0.0085
eV/atom
Corrected total energy
-106.4556
eV
Raw total energy
-106.4556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4157
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_429_spg65

Decomposition

Ta4Nb4Pd TaNbPd TaNb14Pd

Computed at

2023-06-12 17:04:56.384623

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: agm005606274).

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 agm005606274
data_agm005606274
_cell_length_a     4.48678
_cell_length_b     5.48834
_cell_length_c     10.08511
_cell_angle_alpha  79.54716
_cell_angle_beta   63.65026
_cell_angle_gamma  65.87330
_cell_volume       203.10254
_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 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.33075 0.33850 0.00000 1.00000
  Ta3 Ta 0.66925 0.66150 1.00000 1.00000
  Nb1 Nb 0.43477 0.66726 0.73133 1.00000
  Nb2 Nb 0.74874 1.00000 0.75091 1.00000
  Nb3 Nb 0.10203 0.33274 0.73133 1.00000
  Nb4 Nb 0.25126 0.00000 0.24909 1.00000
  Nb5 Nb 0.56523 0.33274 0.26867 1.00000
  Nb6 Nb 0.89797 0.66726 0.26867 1.00000
  Pd1 Pd 0.14777 0.70445 0.50000 1.00000
  Pd2 Pd 0.85223 0.29555 0.50000 1.00000
Get direct link