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Ni3Te8Pd

Alexandria ALEX

Alex-ID: agm017127595 · Space group: C2/m (#12)

Basic Information

Formula
Ni3Te8Pd
Alex-ID
agm017127595
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
284.78
ų
Cell a
6.5863
Å
Cell b
6.5863
Å
Cell c
8.6593
Å
α angle
60.62
°
β angle
60.62
°
γ angle
73.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3Te8Pd
Ni
3.00 · 25.0%
Te
8.00 · 66.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-0.2429
eV/atom
Corrected total energy
-50.5925
eV
Raw total energy
-50.5925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
5.4227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_596_spg12

Decomposition

Ni2Te6Pd NiTe2

Computed at

2024-11-17 02:07:37.561650

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: agm017127595).

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 agm017127595
data_agm017127595
_cell_length_a     6.58631
_cell_length_b     6.58631
_cell_length_c     8.65932
_cell_angle_alpha  60.61553
_cell_angle_beta   60.61553
_cell_angle_gamma  73.61342
_cell_volume       284.77638
_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 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
  Ni3 Ni 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.54268 0.54268 0.66819 1.00000
  Te2 Te 0.45732 0.45732 0.33181 1.00000
  Te3 Te 0.52791 0.04557 0.17414 1.00000
  Te4 Te 0.04557 0.52791 0.17414 1.00000
  Te5 Te 0.04683 0.04683 0.65606 1.00000
  Te6 Te 0.95317 0.95317 0.34394 1.00000
  Te7 Te 0.95443 0.47209 0.82586 1.00000
  Te8 Te 0.47209 0.95443 0.82586 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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