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Ta2Nb8Pd

Alexandria ALEX

Alex-ID: agm012584744 · Space group: C2/m (#12)

Basic Information

Formula
Ta2Nb8Pd
Alex-ID
agm012584744
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
197.72
ų
Cell a
8.5436
Å
Cell b
8.5436
Å
Cell c
7.3379
Å
α angle
75.03
°
β angle
104.97
°
γ angle
157.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Nb8Pd
Ta
2.00 · 18.2%
Nb
8.00 · 72.7%
Pd
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-0.0922
eV/atom
Corrected total energy
-110.4706
eV
Raw total energy
-110.4706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
11.7975
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_19_spg12

Decomposition

Ta4Nb4Pd TaNbPd TaNb14Pd

Computed at

2025-01-05 18:51:30

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: agm012584744).

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 agm012584744
data_agm012584744
_cell_length_a     8.54359
_cell_length_b     8.54359
_cell_length_c     7.33787
_cell_angle_alpha  75.03453
_cell_angle_beta   104.96547
_cell_angle_gamma  157.50269
_cell_volume       197.71545
_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 0.22450 0.77550 0.63365 1.00000
  Ta2 Ta 0.77550 0.22450 0.36635 1.00000
  Nb1 Nb 0.59010 0.40990 0.44782 1.00000
  Nb2 Nb 0.31812 0.68188 0.08725 1.00000
  Nb3 Nb 0.13643 0.86357 0.18288 1.00000
  Nb4 Nb 0.04700 0.95300 0.72379 1.00000
  Nb5 Nb 0.86357 0.13643 0.81712 1.00000
  Nb6 Nb 0.68188 0.31812 0.91275 1.00000
  Nb7 Nb 0.40990 0.59010 0.55218 1.00000
  Nb8 Nb 0.95300 0.04700 0.27621 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
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