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Na4Zr3Te8Pd

Alexandria ALEX

Alex-ID: agm004732101 · Space group: R-3m (#166)

Basic Information

Formula
Na4Zr3Te8Pd
Alex-ID
agm004732101
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
457.45
ų
Cell a
8.3293
Å
Cell b
9.0040
Å
Cell c
8.3335
Å
α angle
117.59
°
β angle
119.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Zr3Te8Pd
Na
4.00 · 25.0%
Zr
3.00 · 18.8%
Te
8.00 · 50.0%
Pd
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0851
eV/atom
Formation energy
-0.8024
eV/atom
Corrected total energy
-74.0856
eV
Raw total energy
-74.0856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
9.5070
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

ZrTe2Pd Na2ZrTe3

Computed at

2023-02-04 21:02:15.189020

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: agm004732101).

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 agm004732101
data_agm004732101
_cell_length_a     8.32933
_cell_length_b     9.00403
_cell_length_c     8.33346
_cell_angle_alpha  117.59153
_cell_angle_beta   119.98361
_cell_angle_gamma  90.00000
_cell_volume       457.44996
_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 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.50000 0.00000 0.50000 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.00000 0.00000 0.50000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.50000 0.50000 0.50000 1.00000
  Zr3 Zr 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.23460 0.71525 0.98058 1.00000
  Te2 Te 0.23514 0.71568 0.47029 1.00000
  Te3 Te 0.25789 0.27356 0.51578 1.00000
  Te4 Te 0.74598 0.71525 0.98058 1.00000
  Te5 Te 0.25402 0.28475 0.01942 1.00000
  Te6 Te 0.74211 0.72644 0.48422 1.00000
  Te7 Te 0.76486 0.28432 0.52971 1.00000
  Te8 Te 0.76540 0.28475 0.01942 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
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