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Na(Te2Pd)2

Alexandria ALEX

Alex-ID: agm003459101 · Space group: Fd-3m (#227)

Basic Information

Formula
Na(Te2Pd)2
Alex-ID
agm003459101
Elements
3
Sites
14
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
414.47
ų
Cell a
8.3750
Å
Cell b
8.3749
Å
Cell c
8.3534
Å
α angle
119.84
°
β angle
119.86
°
γ angle
90.47
°

Composition

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

Energy & Stability

Energy above hull
0.1407
eV/atom
Formation energy
-0.3246
eV/atom
Corrected total energy
-53.0869
eV
Raw total energy
-53.0869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
9.1234
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

Te2Pd Te2Pd3 Na2Te

Computed at

2022-02-28 21:19:28.165557

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: agm003459101).

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 agm003459101
data_agm003459101
_cell_length_a     8.37504
_cell_length_b     8.37487
_cell_length_c     8.35335
_cell_angle_alpha  119.84402
_cell_angle_beta   119.85787
_cell_angle_gamma  90.46507
_cell_volume       414.46614
_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 0.25056 0.74965 0.49998 1.00000
  Na2 Na 0.99944 0.00035 0.00002 1.00000
  Te1 Te 0.85448 0.14599 0.28851 1.00000
  Te2 Te 0.39551 0.60401 0.21149 1.00000
  Te3 Te 0.85760 0.56667 0.71184 1.00000
  Te4 Te 0.85402 0.14554 0.71163 1.00000
  Te5 Te 0.43324 0.14228 0.28804 1.00000
  Te6 Te 0.39240 0.18332 0.78816 1.00000
  Te7 Te 0.39598 0.60445 0.78837 1.00000
  Te8 Te 0.81676 0.60773 0.21196 1.00000
  Pd1 Pd 0.62500 0.37500 0.75001 1.00000
  Pd2 Pd 0.62499 0.87500 0.24999 1.00000
  Pd3 Pd 0.62500 0.37501 0.25000 1.00000
  Pd4 Pd 0.12500 0.37500 0.75000 1.00000
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