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Ta2Nb6Pd

Alexandria ALEX

Alex-ID: agm005691260 · Space group: C2/m (#12)

Basic Information

Formula
Ta2Nb6Pd
Alex-ID
agm005691260
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.46
ų
Cell a
7.1900
Å
Cell b
8.8954
Å
Cell c
8.8954
Å
α angle
108.42
°
β angle
117.71
°
γ angle
117.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Nb6Pd
Ta
4.00 · 22.2%
Nb
12.00 · 66.7%
Pd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1565
eV/atom
Formation energy
0.0406
eV/atom
Corrected total energy
-177.9024
eV
Raw total energy
-177.9024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
17.4544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1790_spg12

Decomposition

Ta4Nb4Pd TaNbPd TaNb14Pd

Computed at

2023-07-08 20:32:27.683466

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: agm005691260).

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 agm005691260
data_agm005691260
_cell_length_a     7.19005
_cell_length_b     8.89539
_cell_length_c     8.89539
_cell_angle_alpha  108.41558
_cell_angle_beta   117.70628
_cell_angle_gamma  117.70628
_cell_volume       327.46449
_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 1.00000 0.33714 0.16286 1.00000
  Ta2 Ta 0.50000 0.83714 0.66286 1.00000
  Ta3 Ta 0.00000 0.66286 0.83714 1.00000
  Ta4 Ta 0.50000 0.16286 0.33714 1.00000
  Nb1 Nb 0.32563 0.32460 0.49849 1.00000
  Nb2 Nb 0.17437 0.50151 0.67540 1.00000
  Nb3 Nb 0.67437 0.67540 0.50151 1.00000
  Nb4 Nb 0.82563 0.49849 0.32460 1.00000
  Nb5 Nb 0.91811 0.08461 0.58461 1.00000
  Nb6 Nb 0.58189 0.41539 0.91539 1.00000
  Nb7 Nb 0.08189 0.91539 0.41539 1.00000
  Nb8 Nb 0.41811 0.58461 0.08461 1.00000
  Nb9 Nb 0.17437 0.17540 0.00151 1.00000
  Nb10 Nb 0.32563 0.99849 0.82460 1.00000
  Nb11 Nb 0.82563 0.82460 0.99849 1.00000
  Nb12 Nb 0.67437 0.00151 0.17540 1.00000
  Pd1 Pd 0.25000 0.75000 0.25000 1.00000
  Pd2 Pd 0.75000 0.25000 0.75000 1.00000
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