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Na(Te2Pd3)2

Alexandria ALEX

Alex-ID: agm003661955 · Space group: I-42m (#121)

Basic Information

Formula
Na(Te2Pd3)2
Alex-ID
agm003661955
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
238.83
ų
Cell a
7.0481
Å
Cell b
7.0481
Å
Cell c
7.0481
Å
α angle
86.25
°
β angle
122.19
°
γ angle
122.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Te2Pd3)2
Na
1.00 · 9.1%
Te
4.00 · 36.4%
Pd
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0682
eV/atom
Formation energy
-0.3727
eV/atom
Corrected total energy
-49.1425
eV
Raw total energy
-49.1425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4318
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Te7Pd20 Te2Pd3 Na2Te

Computed at

2022-04-08 11:55:08.490227

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: agm003661955).

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 agm003661955
data_agm003661955
_cell_length_a     7.04814
_cell_length_b     7.04814
_cell_length_c     7.04814
_cell_angle_alpha  86.24961
_cell_angle_beta   122.18840
_cell_angle_gamma  122.18840
_cell_volume       238.82940
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Te1 Te 1.00000 0.12716 0.58230 1.00000
  Te2 Te 0.54486 0.41770 0.41770 1.00000
  Te3 Te 1.00000 0.58230 0.12716 1.00000
  Te4 Te 0.45514 0.87284 0.87284 1.00000
  Pd1 Pd 1.00000 0.77365 0.45961 1.00000
  Pd2 Pd 1.00000 0.45961 0.77365 1.00000
  Pd3 Pd 0.68596 0.22635 0.22635 1.00000
  Pd4 Pd 0.50000 0.00000 0.50000 1.00000
  Pd5 Pd 0.31404 0.54039 0.54039 1.00000
  Pd6 Pd 0.50000 0.50000 0.00000 1.00000
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