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Ni3Te8Pt3

Alexandria ALEX

Alex-ID: agm009706258 · Space group: R-3m (#166)

Basic Information

Formula
Ni3Te8Pt3
Alex-ID
agm009706258
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
334.90
ų
Cell a
7.7592
Å
Cell b
7.7592
Å
Cell c
7.7592
Å
α angle
60.61
°
β angle
60.61
°
γ angle
60.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni3Te8Pt3
Ni
3.00 · 21.4%
Te
8.00 · 57.1%
Pt
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0351
eV/atom
Formation energy
-0.2775
eV/atom
Corrected total energy
-64.6338
eV
Raw total energy
-64.6338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0282
eV
DOS at Fermi level
6.2306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_49_spg166

Decomposition

Ni3Te2 Te2Pt

Computed at

2024-03-31 09:48:58

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: agm009706258).

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 agm009706258
data_agm009706258
_cell_length_a     7.75920
_cell_length_b     7.75920
_cell_length_c     7.75920
_cell_angle_alpha  60.61348
_cell_angle_beta   60.61348
_cell_angle_gamma  60.61348
_cell_volume       334.89662
_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 0.62317 0.62317 0.62317 1.00000
  Ni2 Ni 0.37683 0.37683 0.37683 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.24422 0.24422 0.24422 1.00000
  Te2 Te 0.23809 0.23809 0.76966 1.00000
  Te3 Te 0.23809 0.76966 0.23809 1.00000
  Te4 Te 0.76966 0.23809 0.23809 1.00000
  Te5 Te 0.75578 0.75578 0.75578 1.00000
  Te6 Te 0.76191 0.76191 0.23034 1.00000
  Te7 Te 0.76191 0.23034 0.76191 1.00000
  Te8 Te 0.23034 0.76191 0.76191 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.50000 0.00000 0.00000 1.00000
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