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Ni3Te8Pd3

Alexandria ALEX

Alex-ID: agm005697218 · Space group: R-3m (#166)

Basic Information

Formula
Ni3Te8Pd3
Alex-ID
agm005697218
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
336.22
ų
Cell a
7.8637
Å
Cell b
7.8637
Å
Cell c
7.8637
Å
α angle
59.03
°
β angle
59.03
°
γ angle
59.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3Te8Pd3
Ni
3.00 · 21.4%
Te
8.00 · 57.1%
Pd
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0079
eV/atom
Formation energy
-0.2728
eV/atom
Corrected total energy
-61.8822
eV
Raw total energy
-61.8822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_4_spg166

Decomposition

Ni3Te4 Te2Pd Te2Pd3

Computed at

2023-06-29 10:39:41.655136

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: agm005697218).

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 agm005697218
data_agm005697218
_cell_length_a     7.86368
_cell_length_b     7.86368
_cell_length_c     7.86368
_cell_angle_alpha  59.02793
_cell_angle_beta   59.02792
_cell_angle_gamma  59.02793
_cell_volume       336.22181
_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
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.76354 0.76354 0.76354 1.00000
  Te2 Te 0.21320 0.75638 0.75638 1.00000
  Te3 Te 0.75638 0.21320 0.75638 1.00000
  Te4 Te 0.75638 0.75638 0.21320 1.00000
  Te5 Te 0.23646 0.23646 0.23646 1.00000
  Te6 Te 0.78680 0.24362 0.24362 1.00000
  Te7 Te 0.24362 0.78680 0.24362 1.00000
  Te8 Te 0.24362 0.24362 0.78680 1.00000
  Pd1 Pd 0.37268 0.37268 0.37268 1.00000
  Pd2 Pd 0.62732 0.62732 0.62732 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
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