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NiTe6Pd

Alexandria ALEX

Alex-ID: agm003766176 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
NiTe6Pd
Alex-ID
agm003766176
Elements
3
Sites
8
Space group
R-3 (#148)
Crystal system
trigonal
Volume
201.57
ų
Cell a
6.6265
Å
Cell b
6.6271
Å
Cell c
6.5388
Å
α angle
59.51
°
β angle
59.54
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiTe6Pd
Ni
1.00 · 12.5%
Te
6.00 · 75.0%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0790
eV/atom
Formation energy
-0.1269
eV/atom
Corrected total energy
-30.8418
eV
Raw total energy
-30.8418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
3.6943
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_8_spg148

Decomposition

Ni2Te6Pd Te2Pd Te

Computed at

2022-04-20 04:58:11.243601

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: agm003766176).

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 agm003766176
data_agm003766176
_cell_length_a     6.62646
_cell_length_b     6.62706
_cell_length_c     6.53877
_cell_angle_alpha  59.51233
_cell_angle_beta   59.53788
_cell_angle_gamma  60.00072
_cell_volume       201.57238
_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 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.04453 0.43997 0.75313 1.00000
  Te2 Te 0.76190 0.04453 0.75375 1.00000
  Te3 Te 0.56043 0.23772 0.24677 1.00000
  Te4 Te 0.23810 0.95547 0.24625 1.00000
  Te5 Te 0.95547 0.56003 0.24687 1.00000
  Te6 Te 0.43957 0.76228 0.75323 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
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