Navigation

HEAS Data Platform · Materials Science Database

Nb(Te2Pd)2

Alexandria ALEX

Alex-ID: agm003454168 · Space group: Fd-3m (#227)

Basic Information

Formula
Nb(Te2Pd)2
Alex-ID
agm003454168
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
377.54
ų
Cell a
8.1175
Å
Cell b
8.1175
Å
Cell c
8.1088
Å
α angle
120.01
°
β angle
120.01
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(Te2Pd)2
Nb
2.00 · 14.3%
Te
8.00 · 57.1%
Pd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2396
eV/atom
Formation energy
-0.1852
eV/atom
Corrected total energy
-68.6366
eV
Raw total energy
-68.6366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
6.6309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

Nb2Te8Pd3 Te2Pd3 NbTe3Pd2

Computed at

2022-02-18 03:22:14.539214

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: agm003454168).

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 agm003454168
data_agm003454168
_cell_length_a     8.11751
_cell_length_b     8.11751
_cell_length_c     8.10876
_cell_angle_alpha  120.01284
_cell_angle_beta   120.00874
_cell_angle_gamma  90.04744
_cell_volume       377.53961
_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
  Nb1 Nb 0.25002 0.74991 0.50001 1.00000
  Nb2 Nb 0.99998 0.00009 0.99999 1.00000
  Te1 Te 0.86553 0.13393 0.26768 1.00000
  Te2 Te 0.38447 0.61607 0.23233 1.00000
  Te3 Te 0.86627 0.59816 0.73248 1.00000
  Te4 Te 0.86605 0.13449 0.73226 1.00000
  Te5 Te 0.40191 0.13377 0.26757 1.00000
  Te6 Te 0.38373 0.15184 0.76752 1.00000
  Te7 Te 0.38396 0.61551 0.76775 1.00000
  Te8 Te 0.84808 0.61623 0.23242 1.00000
  Pd1 Pd 0.62500 0.37499 0.74999 1.00000
  Pd2 Pd 0.62500 0.87501 0.25001 1.00000
  Pd3 Pd 0.62500 0.37500 0.25000 1.00000
  Pd4 Pd 0.12500 0.37500 0.75000 1.00000
Get direct link